Molecule

ID:22590

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrFN₂O₂S
Molecular Mass
351.2350432
Exact Mass
350.00998898
Charge
0
InChI
InChI=1S/C12H16BrFN2O2S/c1-19(17,18)12-8-10(14)11(7-9(12)13)16-5-2-3-15-4-6-16/h7-8,15H,2-6H2,1H3
InChIKey
MITWQPBEXDXDIE-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(c(cc1N1CCNCCC1)Br)S(=O)(=O)C
Isomeric Smiles
N1(CCNCCC1)c1c(cc(c(c1)Br)S(=O)(=O)C)F
Calculated Properties
JChem
Acid pKa
19.660622
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.789402
LogD (pH = 7.4)
-0.5767864
Log P
1.3570842
Molar Refractivity
77.9502
Polarizability
30.085085
Polar Surface Area
49.41
Rotatable Bonds
2
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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