Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 444C2M8JKN
EPA CompTox DTXSID1021247

Structure

InChI Key AFAIELJLZYUNPW-UHFFFAOYSA-N
Smiles Nc1ccc(cc1)C(=C1C=CC(=N)C=C1)c1ccc(N)cc1
InChI
InChI=1S/C19H17N3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20H,21-22H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H17N3
Molecular Weight 287.14
AlogP 3.8
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 75.89
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 569-61-9
NORMAN SUSDAT
FDA SRS 444C2M8JKN
PubChem 11293
ChemSpider 10819.0