Molecule

ID:7953

General Information
Structure
Molecular Formula
C₉H₅ClO₃
Molecular Mass
196.5872
Exact Mass
195.9927217
Charge
0
InChI
InChI=1S/C9H5ClO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
InChIKey
JETRXAHRPACNMA-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)cc(o2)C(=O)O
Isomeric Smiles
c1(cc2c(cc1)oc(c2)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.1004345
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.05624175
LogD (pH = 7.4)
-1.1473867
Log P
2.313998
Molar Refractivity
46.8376
Polarizability
18.939596
Polar Surface Area
50.44
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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