Molecule

ID:68881

General Information
Structure
MolImage
Molecular Formula
C₇H₅Cl₂NO₂
Molecular Mass
206.0261
Exact Mass
204.96973377
Charge
0
InChI
InChI=1S/C7H5Cl2NO2/c1-3-2-4(8)10-6(9)5(3)7(11)12/h2H,1H3,(H,11,12)
InChIKey
QOSNTWMXACGOMD-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(C)c(c(n1)Cl)C(=O)O
Isomeric Smiles
c1(c(c(cc(n1)Cl)C)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.438171
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5239905
LogD (pH = 7.4)
-0.81792533
Log P
2.5750215
Molar Refractivity
47.9307
Polarizability
17.59715
Polar Surface Area
50.19
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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