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

Structure

InChI Key ZLIGRPUXADGCAJ-UHFFFAOYSA-N
Smiles CC(=O)N(O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1
InChI
InChI=1S/C14H11Cl2NO3/c1-9(18)17(19)11-3-5-12(6-4-11)20-14-7-2-10(15)8-13(14)16/h2-8,19H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H11Cl2N1O3
Molecular Weight 311.01
AlogP 4.53
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 49.77
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 98911-08-1
NORMAN SUSDAT