Molecule
ID:100952
General Information
Molecular Formula
C₈H₇F₂NO
Molecular Mass
171.1440864
Exact Mass
171.04957029
Charge
0
InChI
InChI=1S/C8H7F2NO/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,1H3,(H,11,12)
InChIKey
PSXXZHPJADTUNB-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(c(c1)F)F
Isomeric Smiles
N(c1cc(c(cc1)F)F)C(=O)C
Calculated Properties
JChem
Acid pKa
14.0476
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.4963601
LogD (pH = 7.4)
1.49636
Log P
1.4963601
Molar Refractivity
41.3538
Polarizability
14.687304
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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