Molecule

ID:27094

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClF₂NO
Molecular Mass
205.5891464
Exact Mass
205.01059794
Charge
0
InChI
InChI=1S/C8H6ClF2NO/c9-4-8(13)12-5-1-2-6(10)7(11)3-5/h1-3H,4H2,(H,12,13)
InChIKey
BGKVOCLZYDSHLA-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc(c(c1)F)F
Isomeric Smiles
c1(cc(NC(=O)CCl)ccc1F)F
Calculated Properties
JChem
Acid pKa
13.212229
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.0337038
LogD (pH = 7.4)
2.0337033
Log P
2.0337038
Molar Refractivity
46.107
Polarizability
16.629784
Polar Surface Area
29.1
Rotatable Bonds
2
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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