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3DMET: B01022
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| Entry |
B01022 |
| Name |
4-Carboxy-4'-sulfoazobenzene |
| Formula |
C13H10N2O5S |
| Weight |
306.031 |
| Canonical SMILES |
OC(=O)c1ccc(N=Nc2ccc(cc2)S(=O)(=O)O)cc1 |
| InChI |
1/C13H10N2O5S/c16-13(17)9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)21(18,19)20/h1-8H,(H,16,17)(H,18,19,20)/b15-14+ |
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2D and 3D structures/descriptors
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| 3D structure (visualized by Jmol) |
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2D descriptors
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3D descriptors
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| Formal charge |
0
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| Weight |
306.2979956
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| LogP(o/w) |
2.486
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| SlogP |
2.4812
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| LogS |
-3.29715
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| SMR |
7.34239
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| TPSA (A2) |
116.39
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| Number of rings |
2
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| Number of atoms |
31
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| Chiral atoms |
0
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| H-bond acceptor |
7
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| H-bond donor |
5
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
12
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| Heavy atoms |
21
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| Number of bonds |
32
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| Single bonds |
18
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| Rotatable single bonds |
4
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| Double bonds |
2
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| Triple bonds |
0
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| Aromatic bonds |
12
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| Volume (A3) |
251.625
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| ASA (A2) |
517.5714792
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| VSA (A2) |
293.9651143
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| Density |
1.217279665
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| Diameter |
13
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| Dipole (debye) |
0.8649738479
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| Globularity |
0.04329592255
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| Potential energy (kcal/mol) |
56.71005388
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| angle bend energy |
16.92591596
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| electrostatic energy |
-22.41316711
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| non-bond energy |
12.50647115
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| out-of-plane energy |
0.008510092683
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| solvation energy |
-11.8655416
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| bond stretch-bend energy |
3.498237798
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| torsion energy |
4.043337116
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| Van del Waals energy |
34.91963826
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Three-dimensionalizing operation
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| converted by |
CONCORD standalone
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| confirmed by |
InChI
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| judged as |
Completely same chiraliry
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