Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00205851

Structure

InChI Key XYJMEPSKBLBCEX-UHFFFAOYSA-N
Smiles Nc1c(Oc2ccc(CNC(=O)CCl)cc2)cc(O)c2c1C(=O)c1ccccc1C2=O
InChI
InChI=1S/C23H17ClN2O5/c24-10-18(28)26-11-12-5-7-13(8-6-12)31-17-9-16(27)19-20(21(17)25)23(30)15-4-2-1-3-14(15)22(19)29/h1-9,27H,10-11,25H2,(H,26,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H17Cl1N2O5
Molecular Weight 436.08
AlogP 4.24
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 122.21
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 57232-98-1
NORMAN SUSDAT
PubChem 93589
ChemSpider 84484.0