Molecule

ID:80207

General Information
Structure
MolImage
Molecular Formula
C₁₅H₃₃NO₃S
Molecular Mass
307.49242
Exact Mass
307.21811492
Charge
0
InChI
InChI=1S/C15H33NO3S/c1-4-5-6-7-8-9-10-11-13-16(2,3)14-12-15-20(17,18)19/h4-15H2,1-3H3
InChIKey
WKALLSVICJPZTM-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCC[N+](CCCS(=O)(=O)[O-])(C)C
Isomeric Smiles
[N+](CCCCCCCCCC)(CCCS(=O)(=O)[O-])(C)C
Calculated Properties
JChem
Acid pKa
-0.80026555
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.1229953
LogD (pH = 7.4)
1.1229955
Log P
-0.9006057
Molar Refractivity
95.8113
Polarizability
34.324272
Polar Surface Area
57.2
Rotatable Bonds
13
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
References
Bioactivity
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