Molecule

ID:22036

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉FN₂O₃S
Molecular Mass
302.3649632
Exact Mass
302.1100417
Charge
0
InChI
InChI=1S/C13H19FN2O3S/c1-20(18,19)11-2-3-13(12(14)10-11)16-6-4-15(5-7-16)8-9-17/h2-3,10,17H,4-9H2,1H3
InChIKey
KISDPIUPCCXXCR-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1ccc(cc1F)S(=O)(=O)C
Isomeric Smiles
c1(ccc(c(c1)F)N1CCN(CC1)CCO)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
15.593065
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.038441464
LogD (pH = 7.4)
0.21686335
Log P
0.22131772
Molar Refractivity
77.049
Polarizability
29.652021
Polar Surface Area
60.85
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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