Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 537H69R1PS
EPA CompTox DTXSID40211517

Structure

InChI Key MSPDCJMYQNYOSY-UHFFFAOYSA-N
Smiles NC(=NCCCN=C(N)N)N
InChI
InChI=1S/C5H14N6/c6-4(7)10-2-1-3-11-5(8)9/h1-3H2,(H4,6,7,10)(H4,8,9,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H14N6
Molecular Weight 158.13
AlogP -1.66
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 123.8
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 62476-84-0
NORMAN SUSDAT
FDA SRS 537H69R1PS
PubChem 6453661
ChemSpider 4956024.0