3DMET: B00481

Universal description

 
Entry B00481
Name bromochloromethane; methylene chlorobromide
Formula CH2BrCl
Weight 129.384
Canonical SMILES ClCBr
InChI 1/CH2BrCl/c2-1-3/h1H2
KEGG C02661
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 129.384
LogP(o/w) 1.51036
SlogP 1.5776
LogS -1.15485
SMR 1.9647
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 3
Number of bonds 4
   Single bonds 4
   Rotatable single bonds 0
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 73.875
ASA (A2) 221.22
VSA (A2) 96.2395
Density 1.75139
Diameter 2
Dipole (debye) 0.5431
Globularity 0.343486
Potential energy (kcal/mol) 0.195231
   angle bend energy 0.264567
   electrostatic energy 0
   non-bond energy 0
   out-of-plane energy 0
   solvation energy -4.1296
   bond stretch-bend energy -0.135076
   torsion energy 0
   Van del Waals energy 0