Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60143109

Structure

InChI Key XJQDOEYAAOYHLG-UHFFFAOYSA-N
Smiles COC(=O)C(C)(C)Nc1ccc(Cc2ccc(NC(C)(C)C(=O)OC)cc2)cc1
InChI
InChI=1S/C23H30N2O4/c1-22(2,20(26)28-5)24-18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)25-23(3,4)21(27)29-6/h7-14,24-25H,15H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H30N2O4
Molecular Weight 398.22
AlogP 4.0
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 76.66
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 10029-24-0
NORMAN SUSDAT
PubChem 82306
ChemSpider 74277.0