Molecule

ID:94159

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClF₃N
Molecular Mass
195.5695096
Exact Mass
195.00626151
Charge
0
InChI
InChI=1S/C7H5ClF3N/c8-4-2-1-3-5(12)6(4)7(9,10)11/h1-3H,12H2
InChIKey
JYMNOYHOSWKVJU-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1C(F)(F)F)Cl
Isomeric Smiles
Nc1c(c(ccc1)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
19.88719
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6261683
LogD (pH = 7.4)
2.6262124
Log P
2.626213
Molar Refractivity
41.5369
Polarizability
14.675196
Polar Surface Area
26.02
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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