Molecule

ID:99917

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClF₃O
Molecular Mass
196.5542696
Exact Mass
195.99027709
Charge
0
InChI
InChI=1S/C7H4ClF3O/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3,12H
InChIKey
BPJWMOPEHPOKFT-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(Cl)cc(c1)C(F)(F)F
Isomeric Smiles
FC(c1cc(cc(c1)O)Cl)(F)F
Calculated Properties
JChem
Acid pKa
8.360354
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.150979
LogD (pH = 7.4)
3.1067395
Log P
3.1515737
Molar Refractivity
38.8174
Polarizability
14.211755
Polar Surface Area
20.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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