Molecule

ID:98823

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClF₃N₂
Molecular Mass
234.6055496
Exact Mass
234.01716054
Charge
0
InChI
InChI=1S/C9H6ClF3N2/c1-4-14-7-3-5(9(11,12)13)2-6(10)8(7)15-4/h2-3H,1H3,(H,14,15)
InChIKey
MVVDLFPIKMDOJG-UHFFFAOYSA-N
Canonic Smiles
FC(c1cc(Cl)c2c(c1)[nH]c(n2)C)(F)F
Isomeric Smiles
[nH]1c2cc(cc(c2nc1C)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.166702
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5877378
LogD (pH = 7.4)
2.8594413
Log P
2.864462
Molar Refractivity
50.1877
Polarizability
19.456367
Polar Surface Area
28.68
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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