Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9072654

Structure

InChI Key OZVYKIDWVOPIKR-UHFFFAOYSA-N
Smiles O=C(OC)C=1C=CC=CC1N=CC2=CC=C(O)C(OC)=C2
InChI
InChI=1/C16H15NO4/c1-20-15-9-11(7-8-14(15)18)10-17-13-6-4-3-5-12(13)16(19)21-2/h3-10,18H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H15NO4
Molecular Weight 285.1
AlogP 2.94
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 68.12
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 72927-84-5
NORMAN SUSDAT
PubChem 166354