Molecule

ID:12329

General Information
Structure
MolImage
Molecular Formula
C₉H₄F₃NO₂S
Molecular Mass
247.1937696
Exact Mass
246.99148403
Charge
0
InChI
InChI=1S/C9H4F3NO2S/c10-9(11,12)7-4(8(14)15)3-6-5(13-7)1-2-16-6/h1-3H,(H,14,15)
InChIKey
KKNFNNOZJDSWKR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2sccc2nc1C(F)(F)F
Isomeric Smiles
c12c(cc(c(n1)C(F)(F)F)C(=O)O)scc2
Calculated Properties
JChem
Acid pKa
3.6011894
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0445129
LogD (pH = 7.4)
-0.40389636
Log P
2.9387302
Molar Refractivity
49.7271
Polarizability
19.2679
Polar Surface Area
50.19
Rotatable Bonds
2
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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