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

Structure

InChI Key DNLNTLLPAVLFLS-UHFFFAOYSA-N
Smiles CN(C)c1ccc2[nH]c3c(cc(=O)c(=O)c3oc2c1)C(O)=O
InChI
InChI=1S/C15H12N2O5/c1-17(2)7-3-4-9-11(5-7)22-14-12(16-9)8(15(20)21)6-10(18)13(14)19/h3-6,16H,1-2H3,(H,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H12N2O5
Molecular Weight 300.07
AlogP 0.97
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 103.61
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 524-26-5
NORMAN SUSDAT
PubChem 73802
ChemSpider 66439.0