Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID20675759

Structure

InChI Key XGHILPUCRYAWIN-UHFFFAOYSA-N
Smiles CNC(=O)c1cc(ccn1)Cl.Cl
InChI
InChI=1S/C7H7ClN2O/c1-9-7(11)6-4-5(8)2-3-10-6/h2-4H,1H3,(H,9,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7Cl1N2O1
Molecular Weight 170.02
AlogP 1.09
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 41.99
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 882167-77-3
NORMAN SUSDAT
PubChem 46781006
ChemSpider 23346277.0