Virtual Computational Chemistry Laboratory

Software Groups of Indices Contributor


Functional group counts

Molecular descriptors based on the counting of chemical functional groups.


RelNo

Symbol

Name

References

1nCpnumber of total primary C(sp3) 
2nCsnumber of total secondary C(sp3) 
3nCtnumber of total tertiary C(sp3) 
4nCqnumber of total quaternary C(sp3) 
5nCrH2number of ring secondary C(sp3) 
6nCrHRnumber of ring tertiary C(sp3) 
7nCrR2number of ring quaternary C(sp3) 
8nCaHnumber of unsubstituted aromatic C(sp2) 
9nCaRnumber of substituted aromatic C(sp2) 
10nCconjRnumber of exo-conjugated C(sp2) 
11n=CH2number of primary C(sp2) 
12n=CHRnumber of secondary C(sp2) 
13n=CR2number of tertiary C(sp2) 
14n=C=number of allenes groups 
15n#CHnumber of terminal C(sp) 
16n#CRnumber of non-terminal C(sp) 
17nOCNnumber of cianates (aliphatic) 
18nOCNPhnumber of cianates (aromatic) 
19nNCOnumber of isocianates (aliphatic) 
20nNCOPhnumber of isocianates (aromatic) 
21nSCNnumber of thiocianates (aliphatic) 
22nSCNPhnumber of thiocianates (aromatic) 
23nNCSnumber of isothiocianates (aliphatic) 
24nNCSPhnumber of isothiocianates (aromatic) 
25nCOOHnumber of carboxylic acids (aliphatic) 
26nCOOHPhnumber of carboxylic acids (aromatic) 
27nCOORnumber of esters (aliphatic) 
28nCOORPhnumber of esters (aromatic) 
29nCONH2number of primary amides (aliphatic) 
30nCONH2Phnumber of primary amides (aromatic) 
31nCONHRnumber of secondary amides (aliphatic) 
32nCONHRPhnumber of secondary amides (aromatic) 
33nCONR2number of tertiary amides (aliphatic) 
34nCONR2Phnumber of tertiary amides (aromatic) 
35nOCONnumber of carbamates (aliphatic) 
36nOCONPhnumber of carbamates (aromatic) 
37nCOXnumber of acyl halogenides (aliphatic) 
38nCOXPhnumber of acyl halogenides (aromatic) 
39nCSOHnumber of thioacids (aliphatic) 
40nCSOHPhnumber of thioacids (aromatic) 
41nCSSHnumber of ditioacids (aliphatic) 
42nCSSHPhnumber of ditioacids (aromatic) 
43nCOSRnumber of thioesters (aliphatic) 
44nCOSRPhnumber of thioesters (aromatic) 
45nCSSRnumber of dithioesters (aliphatic) 
46nCSSRPhnumber of dithioesters (aromatic) 
47nCOHnumber of aldehydes (aliphatic) 
48nCOHPhnumber of aldehydes (aromatic) 
49nCOnumber of ketones (aliphatic) 
50nCOPhnumber of ketones (aromatic) 
51nCONNnumber of urea derivatives 
52nNH2number of primary amines (aliphatic) 
53nNH2Phnumber of primary amines (aromatic) 
54nNHRnumber of secondary amines (aliphatic) 
55nNHRPhnumber of secondary amines (aromatic) 
56nNR2number of tertiary amines (aliphatic) 
57nNR2Phnumber of tertiary amines (aromatic) 
58nN-Nnumber of N hydrazines (aliphatic) 
59nN-NPhnumber of N hydrazines (aromatic) 
60nN=Nnumber of N azo (aliphatic) 
61nN=NPhnumber of N azo (aromatic) 
62nCNnumber of nitriles (aliphatic) 
63nCNPhnumber of nitriles (aromatic) 
64nC=Nnumber of immines (aliphatic) 
65nC=NPhnumber of immines (aromatic) 
66nN+number of ammonium groups (aliphatic) 
67nN+Phnumber of ammonium groups (aromatic) 
68nNHOHnumber of hydroxylamines (aliphatic) 
69nNHOHPhnumber of hydroxylamines (aromatic) 
70nCNOHnumber of oximes (aliphatic) 
71nCNOHPhnumber of oximes (aromatic) 
72nNNOxnumber of N-nitroso groups (aliphatic) 
73nNNOxPhnumber of N-nitroso groups (aromatic) 
74nNOnumber of nitroso groups (aliphatic) 
75nNOPhnumber of nitroso groups (aromatic) 
76nNO2number of nitro groups (aliphatic) 
77nNO2Phnumber of nitro groups (aromatic) 
78nN(CO)2number of imides 
79nOHnumber of total hydroxyl groups 
80nOHPhnumber of phenols 
81nOHpnumber of primary alcohols (aliphatic) 
82nOHpPhnumber of primary alcohols (aromatic) 
83nOHsnumber of secondary alcohols (aliphatic) 
84nOHsPhnumber of secondary alcohols (aromatic) 
85nOHtnumber of tertiary alcohols (aliphatic) 
86nOHtPhnumber of tertiary alcohols (aromatic) 
87nRORnumber of ethers (aliphatic) 
88nRORPhnumber of ethers (aromatic) 
89nROXnumber of hypohalogenydes (aliphatic) 
90nROXPhnumber of hypohalogenydes (aromatic) 
91nH2Onumber of water molecules 
92nSOnumber of sulfoxides 
93nSO2number of sulfones 
94nSO3/nSO4number of sulfates 
95nSHnumber of thioles 
96nCSnumber of thioketones 
97nRSRnumber of solfures 
98nRSSRnumber of disolfures 
99nSO3Hnumber of sulfonic acids 
100nSO2Nnumber of sulfonamides 
101nPO3number of phosphites 
102nPO4number of phosphates 
103nPO3Snumber of phosphothionates 
104nPO2S2number of phosphodithionates 
105nPO2SRnumber of phosphothioates 
106nRCH2Xnumber of CH2X 
107nR2CHXnumber of CR2HX 
108nR3CXnumber of CR3X 
109nR=CHXnumber of R=CHX 
110nR=CRXnumber of R=CRX 
111nR#CXnumber of R#CX 
112nRCHX2number of CHRX2 
113nR2CX2number of CR2X2 
114nR=CX2number of R=CX2 
115nRCX3number of RCX3 
116nPhXnumber of X-C on aromatic ring 
117nCXrnumber of X-C- on ring 
118nCXr=number of X-C= on ring 
119nCconjXnumber of X-C on conjugated C 
120nHDonnumber of donor atoms for H-bonds (with N and O) 
121nHAccnumber of acceptor atoms for H-bonds (N O F) 
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