Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2070394

Structure

InChI Key AVWBWRNIAZRTHF-UHFFFAOYSA-N
Smiles COc1ccc(cc1)n1nc2ccc(N)nc2n1
InChI
InChI=1S/C12H11N5O/c1-18-9-4-2-8(3-5-9)17-15-10-6-7-11(13)14-12(10)16-17/h2-7H,1H3,(H2,13,14,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H11N5O1
Molecular Weight 241.1
AlogP 1.24
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 79.58
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 66104-34-5
NORMAN SUSDAT
PubChem 105266
ChemSpider 94955.0