Keyword(s): Human Metabolites
Molecule Category Free-form
UNII MFL4436F2K
EPA CompTox DTXSID10221709

Structure

InChI Key BGCZGXQDXVUOKK-UHFFFAOYSA-N
Smiles NCCNCc1ccncc1
InChI
InChI=1S/C8H13N3/c9-3-6-11-7-8-1-4-10-5-2-8/h1-2,4-5,11H,3,6-7,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H13N3
Molecular Weight 151.11
AlogP 0.13
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 50.94
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 7149-44-2
NORMAN SUSDAT
FDA SRS MFL4436F2K
PubChem 81575
ChemSpider 73605.0