Molecule

ID:95293

General Information
Structure
Molecular Formula
C₁₂H₁₀ClF₂NO₂
Molecular Mass
273.6631064
Exact Mass
273.03681269
Charge
0
InChI
InChI=1S/C12H10ClF2NO2/c1-2-18-12(17)8-5-16-11-7(10(8)13)3-6(14)4-9(11)15/h3-5,10,16H,2H2,1H3
InChIKey
AHOBOAZZQJLRCB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1=CNc2c(C1Cl)cc(cc2F)F
Isomeric Smiles
N1c2c(cc(cc2C(C(=C1)C(=O)OCC)Cl)F)F
Calculated Properties
JChem
Acid pKa
11.732246
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6786413
LogD (pH = 7.4)
2.6786222
Log P
2.6786416
Molar Refractivity
64.6177
Polarizability
23.68271
Polar Surface Area
38.33
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
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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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