Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40632349

Structure

InChI Key OALPQSAJOMDTDB-UHFFFAOYSA-N
Smiles CN1C(=O)CN=C(C2=C1C=CC(=C2)N)C3=CC=CC=C3
InChI
InChI=1S/C16H15N3O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10,17H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H15N3O1
Molecular Weight 265.12
AlogP 2.08
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 58.69
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 4959-16-4
NORMAN SUSDAT
PubChem 23275339
ChemSpider 10441019.0