Molecule

ID:96625

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃FN₂O₃S
Molecular Mass
296.3173232
Exact Mass
296.06309151
Charge
0
InChI
InChI=1S/C13H13FN2O3S/c14-10-4-6-11(7-5-10)20(17,18)8-12-15-13(19-16-12)9-2-1-3-9/h4-7,9H,1-3,8H2
InChIKey
JCWZMGGIBQASLG-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)S(=O)(=O)Cc1noc(n1)C1CCC1
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)F)Cc1noc(n1)C1CCC1
Calculated Properties
JChem
Acid pKa
12.494128
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.678903
LogD (pH = 7.4)
2.6788998
Log P
2.678903
Molar Refractivity
71.2093
Polarizability
27.376963
Polar Surface Area
73.06
Rotatable Bonds
4
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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