Molecule

ID:96873

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆FNO₄S
Molecular Mass
301.3338432
Exact Mass
301.07840722
Charge
0
InChI
InChI=1S/C13H16FNO4S/c1-20(18,19)10-2-3-12(11(14)8-10)15-6-4-9(5-7-15)13(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKey
SGLKZCURYDEFJN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1ccc(cc1F)S(=O)(=O)C
Isomeric Smiles
N1(c2c(cc(cc2)S(=O)(=O)C)F)CCC(CC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6116803
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.7467325
LogD (pH = 7.4)
-2.2015367
Log P
1.1374108
Molar Refractivity
73.0885
Polarizability
28.094387
Polar Surface Area
74.68
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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