Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9M73UX6UB7
EPA CompTox DTXSID8064563

Structure

InChI Key MOLVDYADKVCUCB-UHFFFAOYSA-N
Smiles Nc1ccc(O)c2c1C(=O)c1c(c(N)cc(c1O)c1ccc(O)cc1)C2=O
InChI
InChI=1S/C20H14N2O5/c21-11-5-6-13(24)16-14(11)20(27)17-15(19(16)26)12(22)7-10(18(17)25)8-1-3-9(23)4-2-8/h1-7,23-25H,21-22H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H14N2O5
Molecular Weight 362.09
AlogP 2.41
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 1.0
Polar Surface Area 146.87
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 7098-08-0
NORMAN SUSDAT
FDA SRS 9M73UX6UB7
PubChem 81541
ChemSpider 73574.0