Molecule

ID:54017

General Information
Structure
MolImage
Molecular Formula
C₆H₃ClF₃NO
Molecular Mass
197.5423296
Exact Mass
196.98552606
Charge
0
InChI
InChI=1S/C6H3ClF3NO/c7-4-1-3(6(8,9)10)2-5(12)11-4/h1-2H,(H,11,12)
InChIKey
JZOPIRBGKBVIEO-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(Cl)cc(c1)C(F)(F)F
Isomeric Smiles
c1c(nc(cc1C(F)(F)F)O)Cl
Calculated Properties
JChem
Acid pKa
10.195905
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7485273
LogD (pH = 7.4)
2.7478507
Log P
2.7485359
Molar Refractivity
38.0353
Polarizability
13.525745
Polar Surface Area
33.12
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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