Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10233347

Structure

InChI Key WZXZNISCHFZYET-UHFFFAOYSA-N
Smiles O=C1NN=CC(N1)(c1ccccc1)c1ccccc1
InChI
InChI=1S/C15H13N3O/c19-14-17-15(11-16-18-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11H,(H2,17,18,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H13N3O1
Molecular Weight 251.11
AlogP 2.43
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 56.98
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 84370-84-3
NORMAN SUSDAT
PubChem 11970822
ChemSpider 10144203.0