Molecule

ID:83345

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₅S
Molecular Mass
285.3162
Exact Mass
285.06709359
Charge
0
InChI
InChI=1S/C12H15NO5S/c1-2-8-18-12(14)11-5-3-6-13(10-11)7-4-9-19(15,16)17/h2-3,5-6,10H,1,4,7-9H2
InChIKey
GGYGWCGRHADNDZ-UHFFFAOYSA-N
Canonic Smiles
C=CCOC(=O)c1ccc[n+](c1)CCCS(=O)(=O)[O-]
Isomeric Smiles
S(=O)(=O)([O-])CCC[n+]1cc(ccc1)C(=O)OCC=C
Calculated Properties
JChem
Acid pKa
-1.9063494
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-4.5492163
LogD (pH = 7.4)
-4.5492167
Log P
-3.3728178
Molar Refractivity
69.6745
Polarizability
27.647793
Polar Surface Area
87.38
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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