Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80176035

Structure

InChI Key NEUAPOAFUOOCQR-UHFFFAOYSA-N
Smiles CN(CCN)c1ccc(Cl)cc1
InChI
InChI=1S/C9H13ClN2/c1-12(7-6-11)9-4-2-8(10)3-5-9/h2-5H,6-7,11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13Cl1N2
Molecular Weight 184.08
AlogP 1.73
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 29.26
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 21647-84-7
NORMAN SUSDAT
PubChem 88988
ChemSpider 80297.0