Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PRN7CAV7ZX
EPA CompTox DTXSID80199789

Structure

InChI Key NTBHQNDXAJXRPU-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(N)cc1C(=O)OC
InChI
InChI=1S/C10H11NO4/c1-14-9(12)7-4-3-6(11)5-8(7)10(13)15-2/h3-5H,11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11N1O4
Molecular Weight 209.07
AlogP 0.84
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 78.62
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 51832-31-6
NORMAN SUSDAT
FDA SRS PRN7CAV7ZX
PubChem 95886
ChemSpider 86561.0