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

Structure

InChI Key SJMDMGHPMLKLHQ-UHFFFAOYSA-N
Smiles CC(C)(C)OC(=O)C[NH3+]
InChI
InChI=1S/C6H13NO2/c1-6(2,3)9-5(8)4-7/h4,7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H13N1O2
Molecular Weight 131.09
AlogP 0.29
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 52.32
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 27532-96-3
NORMAN SUSDAT