Molecule

ID:95005

General Information
Structure
Molecular Formula
C₆H₆ClF₃N₂
Molecular Mass
198.5734496
Exact Mass
198.01716054
Charge
0
InChI
InChI=1S/C6H5F3N2.ClH/c7-3-1-2-4(11-10)6(9)5(3)8;/h1-2,11H,10H2;1H
InChIKey
WMZTZWBIOGCORL-UHFFFAOYSA-N
Canonic Smiles
NNc1ccc(c(c1F)F)F.Cl
Isomeric Smiles
Fc1c(ccc(c1F)NN)F.Cl
Calculated Properties
JChem
Acid pKa
15.839829
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.7282305
LogD (pH = 7.4)
1.7919705
Log P
1.7929943
Molar Refractivity
36.4139
Polarizability
12.218342
Polar Surface Area
38.05
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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