Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6070483

Structure

InChI Key QKSHXKRSGMVHSN-UHFFFAOYSA-N
Smiles CC(=O)COc1ccc(Oc2c(N)c3c(c(O)c2)C(=O)c2c(cccc2)C3=O)cc1
InChI
InChI=1S/C23H17NO6/c1-12(25)11-29-13-6-8-14(9-7-13)30-18-10-17(26)19-20(21(18)24)23(28)16-5-3-2-4-15(16)22(19)27/h2-10,26H,11,24H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H17N1O6
Molecular Weight 403.11
AlogP 3.51
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 115.92
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 67036-85-5
NORMAN SUSDAT
PubChem 105393
ChemSpider 93410.0