Molecule

ID:95059

General Information
Structure
Molecular Formula
C₈H₈ClF₂NO
Molecular Mass
207.6050264
Exact Mass
207.026248
Charge
0
InChI
InChI=1S/C8H7F2NO.ClH/c9-6-1-5(8(12)4-11)2-7(10)3-6;/h1-3H,4,11H2;1H
InChIKey
CNDKKHFIJCGZIL-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)c1cc(F)cc(c1)F.Cl
Isomeric Smiles
Fc1cc(cc(c1)C(=O)CN)F.Cl
Calculated Properties
JChem
Acid pKa
17.794645
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.82571816
LogD (pH = 7.4)
0.66772836
Log P
0.8921674
Molar Refractivity
40.2533
Polarizability
15.034263
Polar Surface Area
43.09
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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