Molecule

ID:22219

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅ClF₃NO
Molecular Mass
247.6010096
Exact Mass
247.00117613
Charge
0
InChI
InChI=1S/C10H5ClF3NO/c11-5-1-2-7-6(3-5)8(16)4-9(15-7)10(12,13)14/h1-4H,(H,15,16)
InChIKey
MGEMMMJZAWYWNI-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)c(O)cc(n2)C(F)(F)F
Isomeric Smiles
c1(ccc2c(c1)c(cc(n2)C(F)(F)F)O)Cl
Calculated Properties
JChem
Acid pKa
9.490692
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6950347
LogD (pH = 7.4)
3.6916354
Log P
3.6950786
Molar Refractivity
52.3667
Polarizability
20.56835
Polar Surface Area
33.12
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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