3DMET: B00959

Universal description

 
Entry B00959
Name Quinoline
Formula C9H7N
Weight 129.058
Canonical SMILES c1ccc2ncccc2c1
InChI 1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H
CASRN® 91-22-5
COMPOUND C06413
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

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) 136.75
ASA (A2) 309.573
VSA (A2) 153.524
Density 0.944512
Diameter 5
Dipole (debye) 0
Globularity 0
Potential energy (kcal/mol) 32.8775
   angle bend energy 2.75589
   electrostatic energy 2.66541
   non-bond energy 27.2229
   out-of-plane energy 0
   solvation energy -6.97178
   bond stretch-bend energy 0.64889
   torsion energy 6.57252e-14
   Van del Waals energy 24.5575

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry