Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7068926

Structure

InChI Key BGIJPDMVGSTDDJ-UHFFFAOYSA-N
Smiles COc1ccc(Oc2c(N)c3c(c(O)c2)C(=O)c2c(cccc2)C3=O)cc1
InChI
InChI=1S/C21H15NO5/c1-26-11-6-8-12(9-7-11)27-16-10-15(23)17-18(19(16)22)21(25)14-5-3-2-4-13(14)20(17)24/h2-10,23H,22H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H15N1O5
Molecular Weight 361.1
AlogP 3.55
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 98.85
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 54243-60-6
NORMAN SUSDAT
PubChem 104712
ChemSpider 94532.0