Molecule

ID:7282

General Information
Structure
Molecular Formula
C₇H₄ClF₂NO
Molecular Mass
191.5625664
Exact Mass
190.99494787
Charge
0
InChI
InChI=1S/C7H4ClF2NO/c8-6-4(10)2-1-3(9)5(6)7(11)12/h1-2H,(H2,11,12)
InChIKey
MDFUJEDMGQUCBB-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1Cl)C(=O)N)F
Isomeric Smiles
c1cc(c(c(c1F)C(=O)N)Cl)F
Calculated Properties
JChem
Acid pKa
11.177108
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.7133355
LogD (pH = 7.4)
1.7133994
Log P
1.7133347
Molar Refractivity
40.374
Polarizability
14.746314
Polar Surface Area
43.09
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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