Molecule

ID:95048

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇ClF₃NO
Molecular Mass
249.6168896
Exact Mass
249.01682619
Charge
0
InChI
InChI=1S/C10H7ClF3NO/c1-6-4-8(16-10(12,13)14)5-7(2-3-15)9(6)11/h4-5H,2H2,1H3
InChIKey
SIOIYZCFWDMUCW-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cc(cc(c1Cl)C)OC(F)(F)F
Isomeric Smiles
N#CCc1c(c(cc(c1)OC(F)(F)F)C)Cl
Calculated Properties
JChem
Acid pKa
12.825748
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.2175207
LogD (pH = 7.4)
4.217519
Log P
4.2175207
Molar Refractivity
49.2612
Polarizability
19.519531
Polar Surface Area
33.02
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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