Molecule

ID:22471

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉FN₂O₃S
Molecular Mass
314.3756632
Exact Mass
314.1100417
Charge
0
InChI
InChI=1S/C14H19FN2O3S/c1-9-7-12(13(8-11(9)15)21(2,19)20)17-5-3-10(4-6-17)14(16)18/h7-8,10H,3-6H2,1-2H3,(H2,16,18)
InChIKey
QMKNLAWLBTYYAP-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1CCN(CC1)c1cc(C)c(cc1S(=O)(=O)C)F
Isomeric Smiles
N1(CCC(CC1)C(=O)N)c1c(cc(c(c1)C)F)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
15.007726
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.84388524
LogD (pH = 7.4)
0.84388953
Log P
0.8438896
Molar Refractivity
79.9519
Polarizability
30.500782
Polar Surface Area
80.47
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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