Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XAF2U6Z4G7
EPA CompTox DTXSID10214651

Structure

InChI Key CPAGZVLINCPJEH-UHFFFAOYSA-N
Smiles CN1C=NC=C1CCN
InChI
InChI=1S/C6H11N3/c1-9-5-8-4-6(9)2-3-7/h4-5H,2-3,7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H11N3
Molecular Weight 125.1
AlogP -0.08
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 43.84
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 644-42-8
NORMAN SUSDAT
FDA SRS XAF2U6Z4G7
PubChem 69520
ChemSpider 62725.0