Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 17GI3L4XTO
EPA CompTox DTXSID9058864

Structure

InChI Key PZNXLZZWWBSQQK-UHFFFAOYSA-N
Smiles O=C(Nc1cccc2c1C(=O)c1cccc(NC(=O)c3ccccc3)c1C2=O)c1ccccc1
InChI
InChI=1S/C28H18N2O4/c31-25-20-14-8-16-22(30-28(34)18-11-5-2-6-12-18)24(20)26(32)19-13-7-15-21(23(19)25)29-27(33)17-9-3-1-4-10-17/h1-16H,(H,29,33)(H,30,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H18N2O4
Molecular Weight 446.13
AlogP 5.73
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 99.32
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 82-18-8
NORMAN SUSDAT
FDA SRS 17GI3L4XTO
PubChem 65738
ChemSpider 59161.0