Molecule

ID:54843

General Information
Structure
MolImage
Molecular Formula
C₈H₅Cl₃O
Molecular Mass
223.4837
Exact Mass
221.94059782
Charge
0
InChI
InChI=1S/C8H5Cl3O/c9-6-3-1-5(2-4-6)7(12)8(10)11/h1-4,8H
InChIKey
BZOFRNRRMMEHOB-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)C(=O)C(Cl)Cl
Isomeric Smiles
c1c(ccc(c1)C(=O)C(Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
14.470406
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.4164662
LogD (pH = 7.4)
3.4164662
Log P
3.4164662
Molar Refractivity
51.2414
Polarizability
19.709679
Polar Surface Area
17.07
Rotatable Bonds
2
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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