Molecule

ID:94902

General Information
Structure
Molecular Formula
C₈H₆Cl₂F₃NO
Molecular Mass
260.0405496
Exact Mass
258.97785384
Charge
0
InChI
InChI=1S/C8H6Cl2F3NO/c9-5-2-1-4(14)3-6(5)15-8(12,13)7(10)11/h1-3,7H,14H2
InChIKey
IXTNEHWHRYQXRC-UHFFFAOYSA-N
Canonic Smiles
FC(C(Oc1cc(N)ccc1Cl)(F)F)Cl
Isomeric Smiles
Nc1cc(c(cc1)Cl)OC(C(Cl)F)(F)F
Calculated Properties
JChem
Acid pKa
19.998528
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3379047
LogD (pH = 7.4)
3.338586
Log P
3.338595
Molar Refractivity
52.0704
Polarizability
19.21638
Polar Surface Area
35.25
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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