Molecule

ID:100565

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆ClF₃O₂
Molecular Mass
250.6016496
Exact Mass
250.00084177
Charge
0
InChI
InChI=1S/C10H6ClF3O2/c11-8-3-2-7(10(12,13)14)5-6(8)1-4-9(15)16/h1-5H,(H,15,16)
InChIKey
BRSLZIOZUPZJMY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/c1cc(ccc1Cl)C(F)(F)F
Isomeric Smiles
O=C(/C=C/c1c(ccc(c1)C(F)(F)F)Cl)O
Calculated Properties
JChem
Acid pKa
3.4262412
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5555192
LogD (pH = 7.4)
0.22184749
Log P
3.6179795
Molar Refractivity
53.8384
Polarizability
19.423775
Polar Surface Area
37.3
Rotatable Bonds
3
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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