Molecule

ID:89025

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₂N₂O₃S
Molecular Mass
262.36898
Exact Mass
262.13511357
Charge
0
InChI
InChI=1S/C11H22N2O3S/c1-2-3-6-12-8-9-13(11-12)7-4-5-10-17(14,15)16/h8-9H,2-7,10-11H2,1H3,(H,14,15,16)
InChIKey
HMUNIRFNXACTFG-UHFFFAOYSA-N
Canonic Smiles
CCCCN1C=CN(C1)CCCCS(=O)(=O)O
Isomeric Smiles
N1(CN(C=C1)CCCCS(=O)(=O)O)CCCC
Calculated Properties
JChem
Acid pKa
-0.6696246
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.99607915
LogD (pH = 7.4)
-1.2290177
Log P
-0.33669922
Molar Refractivity
68.2952
Polarizability
26.951792
Polar Surface Area
60.85
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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