Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key OVDDVEHYLXWBCQ-UHFFFAOYSA-N
Smiles Clc1ccc(NCc2ccccn2)cc1
InChI
InChI=1S/C12H11ClN2/c13-10-4-6-11(7-5-10)15-9-12-3-1-2-8-14-12/h1-8,15H,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H11Cl1N2
Molecular Weight 218.06
AlogP 3.35
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 24.92
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 27048-28-8
NORMAN SUSDAT