Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key ARBHXJXXVVHMET-UHFFFAOYSA-N
Smiles NC(=N)NCCCC(=O)C(O)=O
InChI
InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H11N3O3
Molecular Weight 173.08
AlogP -1.1
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 116.27
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 3715-10-4
NORMAN SUSDAT