Molecule

ID:95673

General Information
Structure
Molecular Formula
C₁₇H₁₁F₂NO₃S
Molecular Mass
347.3359464
Exact Mass
347.04277066
Charge
0
InChI
InChI=1S/C17H11F2NO3S/c18-11-4-5-12(13(19)9-11)15-6-7-16(23-15)14(21)10-24-17-3-1-2-8-20(17)22/h1-9H,10H2
InChIKey
UNPNWYIHEJIAKA-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)F)c1ccc(o1)C(=O)CSc1cccc[n+]1[O-]
Isomeric Smiles
[n+]1(ccccc1SCC(=O)c1ccc(o1)c1ccc(cc1F)F)[O-]
Calculated Properties
JChem
Acid pKa
12.989857
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5642762
LogD (pH = 7.4)
2.564276
Log P
2.564277
Molar Refractivity
87.458
Polarizability
33.489246
Polar Surface Area
55.67
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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