Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Z953VT8L52
EPA CompTox DTXSID1064326

Structure

InChI Key JTXHDKYIXSLUNZ-UHFFFAOYSA-N
Smiles Oc1ccc(NC(=O)c2ccccc2)c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C21H13NO4/c23-16-11-10-15(22-21(26)12-6-2-1-3-7-12)17-18(16)20(25)14-9-5-4-8-13(14)19(17)24/h1-11,23H,(H,22,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H13N1O4
Molecular Weight 343.08
AlogP 3.8
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 86.96
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 6409-74-1
NORMAN SUSDAT
FDA SRS Z953VT8L52
PubChem 80851
ChemSpider 72992.0