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

Structure

InChI Key LOQFROBMBSKWQY-ZCFIWIBFSA-N
Smiles CCOC(=O)C[C@H](O)CC#N
InChI
InChI=1S/C7H11NO3/c1-2-11-7(10)5-6(9)3-4-8/h6,9H,2-3,5H2,1H3/t6-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H11N1O3
Molecular Weight 157.07
AlogP 0.21
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 70.32
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 141942-85-0
NORMAN SUSDAT