Keyword(s): Human Metabolites
Molecule Category Free-form
UNII N6S3YL5YW6
EPA CompTox DTXSID2063212

Structure

InChI Key OKZNPGWYVNZKKZ-UHFFFAOYSA-N
Smiles CNc1ccc(O)c2c1C(=O)c1c(C2=O)c(NC)ccc1O
InChI
InChI=1S/C16H14N2O4/c1-17-7-3-5-9(19)13-11(7)15(21)14-10(20)6-4-8(18-2)12(14)16(13)22/h3-6,17-20H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14N2O4
Molecular Weight 298.1
AlogP 1.96
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 98.66
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 3860-63-7
NORMAN SUSDAT
FDA SRS N6S3YL5YW6
PubChem 19729
ChemSpider 18585.0