Molecule

ID:71012

General Information
Structure
Molecular Formula
C₇H₅ClO₃
Molecular Mass
172.5658
Exact Mass
171.9927217
Charge
0
InChI
InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)
InChIKey
NKBASRXWGAGQDP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)C(=O)O)O
Isomeric Smiles
C(=O)(c1c(ccc(c1)Cl)O)O
Calculated Properties
JChem
Acid pKa
2.58902
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.23653032
LogD (pH = 7.4)
-0.9260276
Log P
2.5813081
Molar Refractivity
40.0999
Polarizability
15.243138
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
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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