Molecule

ID:93531

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇FN₂O₂S
Molecular Mass
272.3389832
Exact Mass
272.09947701
Charge
0
InChI
InChI=1S/C12H17FN2O2S/c1-18(16,17)10-2-3-12(11(13)8-10)15-9-4-6-14-7-5-9/h2-3,8-9,14-15H,4-7H2,1H3
InChIKey
MULJUZGQWIPXND-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(ccc1NC1CCNCC1)S(=O)(=O)C
Isomeric Smiles
Fc1cc(ccc1NC1CCNCC1)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
14.157536
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.131172
LogD (pH = 7.4)
-2.2530186
Log P
0.07279261
Molar Refractivity
70.6282
Polarizability
27.157976
Polar Surface Area
58.2
Rotatable Bonds
3
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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