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3DMET: B00027
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| Entry |
B00027 |
| Name |
Anthranilate; Anthranilic acid; o-Aminobenzoic acid; Vitamin L1; 2-Aminobenzoate |
| Formula |
C7H7NO2 |
| Weight |
137.048 |
| Canonical SMILES |
Nc1ccccc1C(=O)[OH-] |
| InChI |
1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,9H,8H2/q-1 |
| CASRN® |
118-92-3 |
| COMPOUND |
C00108 |
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2D and 3D structures/descriptors
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| 2D Structure |
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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 |
-1
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| Weight |
136.13
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| LogP(o/w) |
1.03
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| SlogP |
-0.3677
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| LogS |
-1.33561
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| SMR |
3.51849
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| TPSA (A2) |
66.15
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| Number of rings |
1
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| Number of atoms |
16
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| Chiral atoms |
0
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| H-bond acceptor |
0
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| H-bond donor |
1
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| Acidic atoms |
2
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| Basic atoms |
0
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| Aromatic atoms |
6
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| Heavy atoms |
10
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| Number of bonds |
16
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| Single bonds |
9
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| Rotatable single bonds |
1
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| Double bonds |
1
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| Triple bonds |
0
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| Aromatic bonds |
6
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| Volume (A3) |
129.25
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| ASA (A2) |
303.137
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| VSA (A2) |
151.626
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| Density |
1.06103
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| Diameter |
5
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| Dipole (debye) |
0
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| Globularity |
0.0130736
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| Potential energy (kcal/mol) |
36.7983
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| angle bend energy |
4.93477
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| electrostatic energy |
-48.815
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| non-bond energy |
-28.0645
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| out-of-plane energy |
37.6459
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| solvation energy |
-115.102
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| bond stretch-bend energy |
-1.07789
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| torsion energy |
12.1871
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| Van del Waals energy |
20.7505
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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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| status |
Completely same chiraliry
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