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

Structure

InChI Key QGJGBYXRJVIYGA-SSDOTTSWSA-N
Smiles [NH3+][C@@H](C([O-])=O)c1ccc(Cl)cc1
InChI
InChI=1S/C8H8ClNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/t7-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8Cl1N1O2
Molecular Weight 185.02
AlogP 1.42
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 63.32
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 6212-33-5
NORMAN SUSDAT