Molecule

ID:100701

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇ClF₄O₂
Molecular Mass
270.6079928
Exact Mass
270.00707002
Charge
0
InChI
InChI=1S/C10H7ClF4O2/c1-4-7(11)3-6(10(13,14)15)5(9(4)12)2-8(16)17/h3H,2H2,1H3,(H,16,17)
InChIKey
QAURHPNOSJKSEP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(F)c(C)c(cc1C(F)(F)F)Cl
Isomeric Smiles
OC(=O)Cc1c(c(c(cc1C(F)(F)F)Cl)C)F
Calculated Properties
JChem
Acid pKa
3.1017568
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3800077
LogD (pH = 7.4)
0.28781977
Log P
3.7490106
Molar Refractivity
53.4017
Polarizability
19.470318
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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