3DMET: B00959

Universal description

 
Entry B00959
Name quinoline; benzo[b]pyridine
Formula C9H7N
Weight 129.161
Canonical SMILES c1ccc2ncccc2c1
InChI 1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H
KEGG C06413
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 129.162
LogP(o/w) 2.108
SlogP 2.2348
LogS -1.97342
SMR 4.1743
TPSA (A2) 12.89
Number of rings 2
Number of atoms 17
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 10
    Heavy atoms 10
Number of bonds 18
   Single bonds 7
   Rotatable single bonds 0
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 11
Volume (A3) 136.25
ASA (A2) 310.7
VSA (A2) 149.143
Density 0.947978
Diameter 5
Dipole (debye) 0.574974
Globularity 3.68429e-08
Potential energy (kcal/mol) 31.5236
   angle bend energy 1.37782
   electrostatic energy 2.64374
   non-bond energy 27.6551
   out-of-plane energy 2.01697e-05
   solvation energy -6.87688
   bond stretch-bend energy 0.405428
   torsion energy 0.000101742
   Van del Waals energy 25.0114