Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 717ZXC72EA
EPA CompTox DTXSID4058865

Structure

InChI Key WITKIIIPSSFHST-UHFFFAOYSA-N
Smiles O=C1c2cccc(Nc3c4C(=O)c5c(cccc5)C(=O)c4ccc3)c2C(=O)c2c1cccc2
InChI
InChI=1S/C28H15NO4/c30-25-15-7-1-3-9-17(15)27(32)23-19(25)11-5-13-21(23)29-22-14-6-12-20-24(22)28(33)18-10-4-2-8-16(18)26(20)31/h1-14,29H

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H15N1O4
Molecular Weight 429.1
AlogP 4.98
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 80.31
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 82-22-4
NORMAN SUSDAT
FDA SRS 717ZXC72EA
PubChem 6700
ChemSpider 6445.0