3DMET: B01012

Universal description

 
Entry B01012
Name 4,4'-dichlorobenzophenone; DBP
Formula C13H8OCl2
Weight 251.111
Canonical SMILES Clc1ccc(cc1)C(=O)c2ccc(Cl)cc2
InChI 1/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H
KEGG C06643
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 251.112
LogP(o/w) 4.605
SlogP 4.2244
LogS -4.92627
SMR 6.63365
TPSA (A2) 17.07
Number of rings 2
Number of atoms 24
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 12
    Heavy atoms 16
Number of bonds 25
   Single bonds 12
   Rotatable single bonds 2
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 12
Volume (A3) 221.25
ASA (A2) 446.96
VSA (A2) 247.424
Density 1.13497
Diameter 10
Dipole (debye) 0.539141
Globularity 0.0744995
Potential energy (kcal/mol) 54.4623
   angle bend energy 3.28552
   electrostatic energy 7.97669
   non-bond energy 40.967
   out-of-plane energy 0.0172964
   solvation energy -8.53939
   bond stretch-bend energy 0.731764
   torsion energy 6.41877
   Van del Waals energy 32.9903