Molecule

ID:10076

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₃NO₃S
Molecular Mass
267.2249296
Exact Mass
267.01769878
Charge
0
InChI
InChI=1S/C9H8F3NO3S/c1-17(15,16)5-7(14)6-2-3-8(13-4-6)9(10,11)12/h2-4H,5H2,1H3
InChIKey
DRUMMBWRXKDSNX-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(nc1)C(F)(F)F)CS(=O)(=O)C
Isomeric Smiles
c1c(ncc(c1)C(=O)CS(=O)(=O)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.9375901
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-1.1191661
LogD (pH = 7.4)
-2.333135
Log P
0.43384466
Molar Refractivity
53.6305
Polarizability
20.63894
Polar Surface Area
64.1
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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