Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00233174

Structure

InChI Key RSJDUDFFVNFZPH-UHFFFAOYSA-N
Smiles Clc1cccc(NC2(CCN(Cc3ccccc3)CC2)C#N)c1
InChI
InChI=1S/C19H20ClN3/c20-17-7-4-8-18(13-17)22-19(15-21)9-11-23(12-10-19)14-16-5-2-1-3-6-16/h1-8,13,22H,9-12,14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20Cl1N3
Molecular Weight 325.13
AlogP 4.31
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 39.06
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 84254-99-9
NORMAN SUSDAT
PubChem 96422
ChemSpider 87043.0