3DMET: B00027

Universal description

 
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
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -1
Weight 136.13
LogP(o/w) 1.03
SlogP -0.3677
LogS -1.33561
SMR 3.51849
TPSA (A2) 66.15
Number of rings 1
Number of atoms 16
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 1
   Acidic atoms 2
   Basic atoms 0
   Aromatic atoms 6
    Heavy atoms 10
Number of bonds 16
   Single bonds 9
   Rotatable single bonds 1
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 6
Volume (A3) 129.25
ASA (A2) 303.137
VSA (A2) 151.626
Density 1.06103
Diameter 5
Dipole (debye) 0
Globularity 0.0130736
Potential energy (kcal/mol) 36.7983
   angle bend energy 4.93477
   electrostatic energy -48.815
   non-bond energy -28.0645
   out-of-plane energy 37.6459
   solvation energy -115.102
   bond stretch-bend energy -1.07789
   torsion energy 12.1871
   Van del Waals energy 20.7505

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry