Molecule

ID:7184

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClO₃
Molecular Mass
172.5658
Exact Mass
171.9927217
Charge
0
InChI
InChI=1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)
InChIKey
LWXFCZXRFBUOOR-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)O)C(=O)O
Isomeric Smiles
c1cc(cc(c1C(=O)O)O)Cl
Calculated Properties
JChem
Acid pKa
2.7839396
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.07350366
LogD (pH = 7.4)
-0.91397643
Log P
2.5813081
Molar Refractivity
40.0999
Polarizability
15.25501
Polar Surface Area
57.53
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