Molecule

ID:101025

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₃NO₄S
Molecular Mass
283.2243296
Exact Mass
283.0126134
Charge
0
InChI
InChI=1S/C9H8F3NO4S/c1-17-8(14)5-18(15,16)7-3-2-6(4-13-7)9(10,11)12/h2-4H,5H2,1H3
InChIKey
PCBZIMCRNCIBHJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CS(=O)(=O)c1ccc(cn1)C(F)(F)F
Isomeric Smiles
S(=O)(=O)(CC(=O)OC)c1ncc(C(F)(F)F)cc1
Calculated Properties
JChem
Acid pKa
11.978284
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.1486328
LogD (pH = 7.4)
1.1486216
Log P
1.148633
Molar Refractivity
54.7966
Polarizability
21.428036
Polar Surface Area
73.33
Rotatable Bonds
5
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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