Molecule

ID:95389

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClF₂NO
Molecular Mass
261.6954664
Exact Mass
261.07319819
Charge
0
InChI
InChI=1S/C12H14ClF2NO/c1-12(2,7-13)11(17)16-6-8-3-4-9(14)5-10(8)15/h3-5H,6-7H2,1-2H3,(H,16,17)
InChIKey
SPMBDIQWBZYDKF-UHFFFAOYSA-N
Canonic Smiles
ClCC(C(=O)NCc1ccc(cc1F)F)(C)C
Isomeric Smiles
N(C(=O)C(CCl)(C)C)Cc1c(cc(cc1)F)F
Calculated Properties
JChem
Acid pKa
12.397839
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.0766218
LogD (pH = 7.4)
3.076618
Log P
3.0766218
Molar Refractivity
62.9361
Polarizability
23.866499
Polar Surface Area
29.1
Rotatable Bonds
4
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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