Molecule

ID:93651

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClF₃N₂O₂
Molecular Mass
254.5936496
Exact Mass
254.00698978
Charge
0
InChI
InChI=1S/C8H6ClF3N2O2/c1-16-4-2-3(8(10,11)12)5(7(13)15)6(9)14-4/h2H,1H3,(H2,13,15)
InChIKey
BMMIJKLUGTZQNM-UHFFFAOYSA-N
Canonic Smiles
COc1nc(Cl)c(c(c1)C(F)(F)F)C(=O)N
Isomeric Smiles
n1c(c(c(cc1OC)C(F)(F)F)C(=O)N)Cl
Calculated Properties
JChem
Acid pKa
11.715252
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7450705
LogD (pH = 7.4)
1.745089
Log P
1.7450703
Molar Refractivity
51.596
Polarizability
18.353703
Polar Surface Area
65.21
Rotatable Bonds
3
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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