Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZR2KSF236U
EPA CompTox DTXSID60200281

Structure

InChI Key ZESKQYXABHALKR-UHFFFAOYSA-N
Smiles COC(=O)COc1ccc(Oc2cc(O)c3C(=O)c4c(cccc4)C(=O)c3c2N)cc1
InChI
InChI=1S/C23H17NO7/c1-29-18(26)11-30-12-6-8-13(9-7-12)31-17-10-16(25)19-20(21(17)24)23(28)15-5-3-2-4-14(15)22(19)27/h2-10,25H,11,24H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H17N1O7
Molecular Weight 419.1
AlogP 3.09
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 125.15
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 52236-82-5
NORMAN SUSDAT
FDA SRS ZR2KSF236U
PubChem 104132
ChemSpider 94011.0