Keyword(s): Human Metabolites
Molecule Category Free-form
UNII V5QF5S8HVM
EPA CompTox DTXSID40224586

Structure

InChI Key FHCUFTBEPZKVMR-UHFFFAOYSA-N
Smiles O=C(Cn1ccnc1)c1ccc(CCc2ccccc2)cc1
InChI
InChI=1S/C19H18N2O/c22-19(14-21-13-12-20-15-21)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-13,15H,6-7,14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H18N2O1
Molecular Weight 290.14
AlogP 3.55
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 34.89
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 73931-88-1
NORMAN SUSDAT
FDA SRS V5QF5S8HVM
PubChem 52758
ChemSpider 47665.0