Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6068723

Structure

InChI Key JYNOZFVFSQTKFP-UHFFFAOYSA-N
Smiles CCOC(=O)COc1ccc(Oc2c(N)c3c(c(O)c2)C(=O)c2c(cccc2)C3=O)cc1
InChI
InChI=1S/C24H19NO7/c1-2-30-19(27)12-31-13-7-9-14(10-8-13)32-18-11-17(26)20-21(22(18)25)24(29)16-6-4-3-5-15(16)23(20)28/h3-11,26H,2,12,25H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H19N1O7
Molecular Weight 433.12
AlogP 3.48
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 125.15
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 52236-80-3
NORMAN SUSDAT
PubChem 104131
ChemSpider 86523.0