Molecule

ID:53922

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈F₃NO₄S₂
Molecular Mass
327.3000296
Exact Mass
326.9846844
Charge
0
InChI
InChI=1S/C10H8F3NO4S2/c11-10(12,13)5-1-6(19-3-8(15)16)14-7(2-5)20-4-9(17)18/h1-2H,3-4H2,(H,15,16)(H,17,18)
InChIKey
NXGSRYMSESIVOQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nc(SCC(=O)O)cc(c1)C(F)(F)F
Isomeric Smiles
S(CC(=O)O)c1cc(cc(n1)SCC(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.1893315
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.7115341
LogD (pH = 7.4)
-4.356371
Log P
1.8699243
Molar Refractivity
68.484
Polarizability
25.476538
Polar Surface Area
87.49
Rotatable Bonds
7
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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