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)O
InChI 1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)
CASRN® 118-92-3
COMPOUND C00108
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 137.138
LogP(o/w) 0.909
SlogP 0.967
LogS -1.07516
SMR 3.78137
TPSA (A2) 63.32
Number of rings 1
Number of atoms 17
   Chiral atoms 0
   H-bond acceptor 2
   H-bond donor 3
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 6
    Heavy atoms 10
Number of bonds 17
   Single bonds 10
   Rotatable single bonds 1
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 6
Volume (A3) 129.25
ASA (A2) 303.069
VSA (A2) 151.533
Density 1.06103
Diameter 5
Dipole (debye) 0.582991
Globularity 0.0130759
Potential energy (kcal/mol) 72.9789
   angle bend energy 7.18821
   electrostatic energy -13.3717
   non-bond energy 6.47064
   out-of-plane energy 37.5742
   solvation energy -11.3365
   bond stretch-bend energy 1.14538
   torsion energy 13.7967
   Van del Waals energy 19.8424

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry