Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2KJS4NKH6V
EPA CompTox DTXSID9064261

Structure

InChI Key PZIJKAARIDUWEZ-UHFFFAOYSA-N
Smiles CCN(C(=O)c1ccc(N)cc1)c1c2ccccc2ccc1
InChI
InChI=1S/C19H18N2O/c1-2-21(19(22)15-10-12-16(20)13-11-15)18-9-5-7-14-6-3-4-8-17(14)18/h3-13H,2,20H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H18N2O1
Molecular Weight 290.14
AlogP 4.09
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 46.33
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 6361-29-1
NORMAN SUSDAT
FDA SRS 2KJS4NKH6V
PubChem 80703
ChemSpider 72873.0