Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 824RRR96HJ
EPA CompTox DTXSID80207651

Structure

InChI Key FMWWRALTYIWZEB-UHFFFAOYSA-N
Smiles CC(C)(C)C(=O)Cn1cncn1
InChI
InChI=1S/C8H13N3O/c1-8(2,3)7(12)4-11-6-9-5-10-11/h5-6H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H13N3O1
Molecular Weight 167.11
AlogP 0.89
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 47.78
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 58905-32-1
NORMAN SUSDAT
FDA SRS 824RRR96HJ
PubChem 100877
ChemSpider 91142.0