Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50917270

Structure

InChI Key GAUBBDJSGNOAHW-UHFFFAOYSA-N
Smiles N=C(N)NCC(O)COCC=C
InChI
InChI=1/C7H15N3O2/c1-2-3-12-5-6(11)4-10-7(8)9/h2,6,11H,1,3-5H2,(H4,8,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H15N3O2
Molecular Weight 173.12
AlogP -0.97
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 91.36
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 93893-86-8
NORMAN SUSDAT
PubChem 3022827