3DMET: B01450

Universal description

 
Entry B01450
Name Cocaine; l-Cocain; beta-Cocain
Formula C17H21NO4
Weight 303.147
Canonical SMILES C
InChI 1/CH4/h1H4
CASRN® 50-36-2
COMPOUND C01416
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 16.043
LogP(o/w) 0.1089
SlogP 0.6361
LogS -0.35664
SMR 0.6731
TPSA (A2) 0
Number of rings 0
Number of atoms 5
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 1
Number of bonds 4
   Single bonds 4
   Rotatable single bonds 0
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 30.25
ASA (A2) 142.887
VSA (A2) 49.2094
Density 0.530347
Diameter 0
Dipole (debye) 0
Globularity 0.998651
Potential energy (kcal/mol) 0.106423
   angle bend energy 0.0273149
   electrostatic energy 0
   non-bond energy 0
   out-of-plane energy 0
   solvation energy 0.359502
   bond stretch-bend energy 0.0151374
   torsion energy 0
   Van del Waals energy 0

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry