Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5GYH6416ZG
EPA CompTox DTXSID1020801

Structure

InChI Key DVCCCQNKIYNAKB-UHFFFAOYSA-N
Smiles Cc1cnc2ccc3c(c2n1)nc(n3C)N
InChI
InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H11N5
Molecular Weight 213.1
AlogP 1.24
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Polar Surface Area 70.35
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 77500-04-0
NORMAN SUSDAT
FDA SRS 5GYH6416ZG
PubChem 62275
ChemSpider 56076.0