Molecule

ID:94692

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₄N₂O₂S
Molecular Mass
282.2147528
Exact Mass
282.00861132
Charge
0
InChI
InChI=1S/C9H6F4N2O2S/c10-7(11)16-4-1-3-6(18-9(14)15-3)2-5(4)17-8(12)13/h1-2,7-8H,(H2,14,15)
InChIKey
NLYJYBGNHCPCOZ-UHFFFAOYSA-N
Canonic Smiles
FC(Oc1cc2sc(nc2cc1OC(F)F)N)F
Isomeric Smiles
O(c1c(cc2c(c1)sc(n2)N)OC(F)F)C(F)F
Calculated Properties
JChem
Acid pKa
16.564245
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.4048605
LogD (pH = 7.4)
3.5055082
Log P
3.5069697
Molar Refractivity
54.2466
Polarizability
21.174332
Polar Surface Area
57.37
Rotatable Bonds
4
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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