Molecule

ID:17336

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClF₂NO₂
Molecular Mass
235.6151264
Exact Mass
235.02116262
Charge
0
InChI
InChI=1S/C9H8ClF2NO2/c10-5-8(14)13-6-1-3-7(4-2-6)15-9(11)12/h1-4,9H,5H2,(H,13,14)
InChIKey
FGCAKXOYJFUOFP-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc(cc1)OC(F)F
Isomeric Smiles
c1(ccc(cc1)OC(F)F)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
13.806977
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.517387
LogD (pH = 7.4)
2.517387
Log P
2.517387
Molar Refractivity
52.1463
Polarizability
19.256142
Polar Surface Area
38.33
Rotatable Bonds
4
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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