Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70887446

Structure

InChI Key XMQCOHKRKJYGHP-UHFFFAOYSA-N
Smiles O=C(NC1=CC(OC)=C(N)C=2C(=O)C=3C=CC=CC3C(=O)C12)C=4C=CC=CC4
InChI
InChI=1/C22H16N2O4/c1-28-16-11-15(24-22(27)12-7-3-2-4-8-12)17-18(19(16)23)21(26)14-10-6-5-9-13(14)20(17)25/h2-11H,23H2,1H3,(H,24,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H16N2O4
Molecular Weight 372.11
AlogP 3.69
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 101.98
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 68516-77-8
NORMAN SUSDAT
PubChem 110432