Molecule

ID:100124

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇ClF₃NO
Molecular Mass
261.6275896
Exact Mass
261.01682619
Charge
0
InChI
InChI=1S/C11H7ClF3NO/c1-5-2-3-6-9(10(5)12)7(17)4-8(16-6)11(13,14)15/h2-4H,1H3,(H,16,17)
InChIKey
GWZHFJYJFNEVSC-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1Cl)c(O)cc(n2)C(F)(F)F
Isomeric Smiles
n1c(cc(c2c1ccc(c2Cl)C)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.183637
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.2084904
LogD (pH = 7.4)
4.2077994
Log P
4.2085
Molar Refractivity
57.4079
Polarizability
22.319874
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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