Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80694880

Structure

InChI Key YRYZZSRRDCTETP-UHFFFAOYSA-N
Smiles COC=C(C(=O)OC)c1ccccc1Oc1cc(Cl)ncn1
InChI
InChI=1S/C15H13ClN2O4/c1-20-8-11(15(19)21-2)10-5-3-4-6-12(10)22-14-7-13(16)17-9-18-14/h3-9H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H13Cl1N2O4
Molecular Weight 320.06
AlogP 3.08
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 70.54
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 131860-97-4
NORMAN SUSDAT
PubChem 53401286
ChemSpider 10756532.0