Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2070396

Structure

InChI Key QXPMCNRWQKGBQJ-UHFFFAOYSA-N
Smiles Cc1ccc(cc1C)n1nc2ccc(N)nc2n1
InChI
InChI=1S/C13H13N5/c1-8-3-4-10(7-9(8)2)18-16-11-5-6-12(14)15-13(11)17-18/h3-7H,1-2H3,(H2,14,15,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H13N5
Molecular Weight 239.12
AlogP 1.84
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 70.35
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 66104-44-7
NORMAN SUSDAT
PubChem 105269
ChemSpider 94958.0