Keyword(s): Human Metabolites
Molecule Category Free-form
UNII V7N8G32K46
EPA CompTox DTXSID30166800

Structure

InChI Key OKHORWCUMZIORR-UHFFFAOYSA-N
Smiles COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2c1cc(OC)cc2
InChI
InChI=1S/C20H18ClNO4/c1-12-16(11-19(23)26-3)17-10-15(25-2)8-9-18(17)22(12)20(24)13-4-6-14(21)7-5-13/h4-10H,11H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H18Cl1N1O4
Molecular Weight 371.09
AlogP 4.02
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 57.53
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 1601-18-9
NORMAN SUSDAT
FDA SRS V7N8G32K46
PubChem 15339
ChemSpider 14601.0