Molecule
ID:100953
General Information
Molecular Formula
C₈H₇F₂NO
Molecular Mass
171.1440864
Exact Mass
171.04957029
Charge
0
InChI
InChI=1S/C8H7F2NO/c1-5(12)11-8-3-6(9)2-7(10)4-8/h2-4H,1H3,(H,11,12)
InChIKey
LRIQXIIPEIRJRO-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cc(F)cc(c1)F
Isomeric Smiles
N(c1cc(cc(c1)F)F)C(=O)C
Calculated Properties
JChem
Acid pKa
13.375974
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.4963601
LogD (pH = 7.4)
1.4963596
Log P
1.4963601
Molar Refractivity
41.3538
Polarizability
14.689563
Polar Surface Area
29.1
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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