Molecule

ID:4959

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClO₃
Molecular Mass
236.65106
Exact Mass
236.02402183
Charge
0
InChI
InChI=1S/C12H9ClO3/c13-10-4-2-1-3-8(10)7-9-5-6-11(16-9)12(14)15/h1-6H,7H2,(H,14,15)
InChIKey
YRUPEIZURHOLHV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1Cc1ccc(o1)C(=O)O
Isomeric Smiles
O=C(O)c1oc(cc1)Cc1ccccc1Cl
Calculated Properties
JChem
Acid pKa
3.1496153
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.82653147
LogD (pH = 7.4)
-0.30288473
Log P
3.1510077
Molar Refractivity
60.2786
Polarizability
22.803072
Polar Surface Area
50.44
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.64
LOG S
-3.74
Solubility (Water)
4.33e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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