Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10178547

Structure

InChI Key MCFXXLUSGLPRSU-UHFFFAOYSA-N
Smiles Nc1ccc(Oc2c(N)cc(N)cc2)cc1
InChI
InChI=1S/C12H13N3O/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7H,13-15H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H13N3O1
Molecular Weight 215.11
AlogP 2.23
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 87.29
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 23843-88-1
NORMAN SUSDAT
PubChem 90281
ChemSpider 81506.0