Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6072423

Structure

InChI Key PXJLVHHFOHMDIF-UHFFFAOYSA-N
Smiles CCOc1ccc(cc1)c1c(N)c2c(c(O)c1)C(=O)c1c(N)ccc(O)c1C2=O
InChI
InChI=1S/C22H18N2O5/c1-2-29-11-5-3-10(4-6-11)12-9-15(26)18-19(20(12)24)22(28)17-14(25)8-7-13(23)16(17)21(18)27/h3-9,25-26H,2,23-24H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18N2O5
Molecular Weight 390.12
AlogP 3.1
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 135.87
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 71799-75-2
NORMAN SUSDAT
PubChem 172901
ChemSpider 150996.0