Molecule

ID:100099

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClF₃O
Molecular Mass
196.5542696
Exact Mass
195.99027709
Charge
0
InChI
InChI=1S/C7H4ClF3O/c8-4-1-5(9)3(2-12)6(10)7(4)11/h1,12H,2H2
InChIKey
ZHKDUZIFNFQCPE-UHFFFAOYSA-N
Canonic Smiles
OCc1c(F)cc(c(c1F)F)Cl
Isomeric Smiles
OCc1c(c(c(cc1F)Cl)F)F
Calculated Properties
JChem
Acid pKa
13.844837
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2380466
LogD (pH = 7.4)
2.2380464
Log P
2.2380466
Molar Refractivity
38.3279
Polarizability
14.166457
Polar Surface Area
20.23
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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