Molecule

ID:18023

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClNO₂
Molecular Mass
185.60762
Exact Mass
185.02435618
Charge
0
InChI
InChI=1S/C8H8ClNO2/c1-4-3-6(8(11)12)7(9)10-5(4)2/h3H,1-2H3,(H,11,12)
InChIKey
JGTHNXDWSRAIAT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(C)c(nc1Cl)C
Isomeric Smiles
c1(c(nc(c(c1)C)C)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6518028
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.032781154
LogD (pH = 7.4)
-1.443628
Log P
1.8821697
Molar Refractivity
46.6561
Polarizability
17.313107
Polar Surface Area
50.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation