Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1S259JU961
EPA CompTox DTXSID10867368

Structure

InChI Key ZADBZWAGUOHTAB-UHFFFAOYSA-N
Smiles CC(=O)c1ccnc(C)n1;O=C(C)c1ccnc(C)n1
InChI
InChI=1S/C7H8N2O/c1-5(10)7-3-4-8-6(2)9-7/h3-4H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8N2O1
Molecular Weight 136.06
AlogP 0.99
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 42.85
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 67860-38-2
NORMAN SUSDAT
FDA SRS 1S259JU961