Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80992252

Structure

InChI Key JHZVBYOUVQPKER-UHFFFAOYSA-N
Smiles OC1=CC=C(C=C1)NC2=CC=C(O)C=3C=CC=CC23
InChI
InChI=1/C16H13NO2/c18-12-7-5-11(6-8-12)17-15-9-10-16(19)14-4-2-1-3-13(14)15/h1-10,17-19H

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H13NO2
Molecular Weight 251.09
AlogP 3.99
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 52.49
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 71662-31-2
NORMAN SUSDAT
PubChem 3018220