Keyword(s): Human Metabolites
Molecule Category Free-form
UNII WNN6WV4DK4
EPA CompTox DTXSID40183987

Structure

InChI Key SMYVNUCSIRQQNT-UHFFFAOYSA-N
Smiles O=C(Nc1c2C(=O)c3c(cccc3)C(=O)c2c(NC(=O)c2ccccc2)cc1)c1ccccc1
InChI
InChI=1S/C28H18N2O4/c31-25-19-13-7-8-14-20(19)26(32)24-22(30-28(34)18-11-5-2-6-12-18)16-15-21(23(24)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 2987-68-0
NORMAN SUSDAT
FDA SRS WNN6WV4DK4
PubChem 72731
ChemSpider 65570.0