Molecule
ID:95058
General Information
Molecular Formula
C₈H₈ClF₂NO
Molecular Mass
207.6050264
Exact Mass
207.026248
Charge
0
InChI
InChI=1S/C8H7F2NO.ClH/c9-5-1-2-6(7(10)3-5)8(12)4-11;/h1-3H,4,11H2;1H
InChIKey
IVNYKZOEFAMYSL-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)c1ccc(cc1F)F.Cl
Isomeric Smiles
O=C(c1c(cc(cc1)F)F)CN.Cl
Calculated Properties
JChem
Acid pKa
17.519154
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.7965095
LogD (pH = 7.4)
0.68005663
Log P
0.8921674
Molar Refractivity
40.2533
Polarizability
15.034962
Polar Surface Area
43.09
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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