Keyword(s): Human Metabolites
Molecule Category Free-form
UNII R9N3TLB6WH
EPA CompTox DTXSID40173848

Structure

InChI Key BHHRGAKNBXQGIO-UHFFFAOYSA-N
Smiles Nc1nnc2ccccc2n1
InChI
InChI=1S/C7H6N4/c8-7-9-5-3-1-2-4-6(5)10-11-7/h1-4H,(H2,8,9,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6N4
Molecular Weight 146.06
AlogP 0.44
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Polar Surface Area 65.42
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 20028-80-2
NORMAN SUSDAT
FDA SRS R9N3TLB6WH
PubChem 88336
ChemSpider 79692.0