Molecule

ID:7326

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClF₃O
Molecular Mass
210.5808496
Exact Mass
210.00592715
Charge
0
InChI
InChI=1S/C8H6ClF3O/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3,13H,4H2
InChIKey
JRYCPYROZOWIDJ-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(c(c1)C(F)(F)F)Cl
Isomeric Smiles
c1c(c(cc(c1)CO)C(F)(F)F)Cl
Calculated Properties
JChem
Acid pKa
14.858236
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6877892
LogD (pH = 7.4)
2.6877892
Log P
2.6877892
Molar Refractivity
43.6524
Polarizability
16.001797
Polar Surface Area
20.23
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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