Molecule

ID:12289

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂FNO₄S
Molecular Mass
285.2913832
Exact Mass
285.04710709
Charge
0
InChI
InChI=1S/C12H12FNO4S/c1-3-18-12(15)9-5-7-4-8(13)6-10(11(7)14-9)19(2,16)17/h4-6,14H,3H2,1-2H3
InChIKey
BPJOSZUWFHFTFE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc2c([nH]1)c(cc(c2)F)S(=O)(=O)C
Isomeric Smiles
[nH]1c(cc2cc(cc(c12)S(=O)(=O)C)F)C(=O)OCC
Calculated Properties
JChem
Acid pKa
8.7224455
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3350761
LogD (pH = 7.4)
1.3176366
Log P
1.3353044
Molar Refractivity
68.0159
Polarizability
27.518648
Polar Surface Area
76.23
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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