Molecule
ID:100146
General Information
Molecular Formula
C₈H₇ClFNO
Molecular Mass
187.5986832
Exact Mass
187.02001975
Charge
0
InChI
InChI=1S/C8H7ClFNO/c1-5(12)11-7-4-2-3-6(9)8(7)10/h2-4H,1H3,(H,11,12)
InChIKey
CBJRXPIMTXGGAT-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cccc(c1F)Cl
Isomeric Smiles
N(c1c(c(ccc1)Cl)F)C(=O)C
Calculated Properties
JChem
Acid pKa
11.930807
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.9577026
LogD (pH = 7.4)
1.9576906
Log P
1.9577028
Molar Refractivity
45.9422
Polarizability
16.867126
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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