Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70190402

Structure

InChI Key VUIFLGOWWHHEKJ-UHFFFAOYSA-N
Smiles Cc1nncn1c1c(cc(Cl)cc1)C(=O)c1ccccc1
InChI
InChI=1S/C16H12ClN3O/c1-11-19-18-10-20(11)15-8-7-13(17)9-14(15)16(21)12-5-3-2-4-6-12/h2-10H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H12Cl1N3O1
Molecular Weight 297.07
AlogP 3.46
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 47.78
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 36916-19-5
NORMAN SUSDAT
PubChem 12246016
ChemSpider 10509413.0