Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5069968

Structure

InChI Key GQJHPVOLXNKXKB-UHFFFAOYSA-N
Smiles CCCCc1ccc(cc1)c1cnc(nc1)c1ccc(cc1)C#N
InChI
InChI=1S/C21H19N3/c1-2-3-4-16-5-9-18(10-6-16)20-14-23-21(24-15-20)19-11-7-17(13-22)8-12-19/h5-12,14-15H,2-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H19N3
Molecular Weight 313.16
AlogP 5.02
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 49.57
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 63617-61-8
NORMAN SUSDAT
PubChem 113397
ChemSpider 101617.0