Molecule
ID:8960
General Information
Molecular Formula
C₈H₇F₂NO
Molecular Mass
171.1440864
Exact Mass
171.04957029
Charge
0
InChI
InChI=1S/C8H7F2NO/c1-4-2-3-5(9)6(7(4)10)8(11)12/h2-3H,1H3,(H2,11,12)
InChIKey
WTFLDSNCRFCSAI-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1c(F)ccc(c1F)C
Isomeric Smiles
c1cc(c(c(c1F)C(=O)N)F)C
Calculated Properties
JChem
Acid pKa
11.365866
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.6227119
LogD (pH = 7.4)
1.6227533
Log P
1.6227114
Molar Refractivity
40.6104
Polarizability
14.439971
Polar Surface Area
43.09
Rotatable Bonds
1
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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