3DMET: B00053

Universal description

 
Entry B00053
Name Benzoate; Benzoic acid; Benzenecarboxylic acid; Phenylformic acid; Dracylic acid
Formula C7H6O2
Weight 122.037
Canonical SMILES OC(=O)c1ccccc1
InChI 1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
CASRN® 65-85-0
COMPOUND C00180
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 122.123
LogP(o/w) 1.583
SlogP 1.3848
LogS -1.35428
SMR 3.34013
TPSA (A2) 37.3
Number of rings 1
Number of atoms 15
   Chiral atoms 0
   H-bond acceptor 2
   H-bond donor 2
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 6
    Heavy atoms 9
Number of bonds 15
   Single bonds 8
   Rotatable single bonds 1
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 6
Volume (A3) 119.625
ASA (A2) 290.939
VSA (A2) 141.032
Density 1.02088
Diameter 5
Dipole (debye) 0.452572
Globularity 0
Potential energy (kcal/mol) 20.7453
   angle bend energy 6.26458
   electrostatic energy -6.94343
   non-bond energy 8.6481
   out-of-plane energy 0
   solvation energy -8.48669
   bond stretch-bend energy 1.22742
   torsion energy 1.604
   Van del Waals energy 15.5915

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry