Molecule

ID:130626

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈NNaO₃S
Molecular Mass
279.33099
Exact Mass
279.09050872
Charge
0
InChI
InChI=1S/C12H19NO3S.Na/c1-3-13(8-5-9-17(14,15)16)12-7-4-6-11(2)10-12;/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,14,15,16);/q;+1/p-1
InChIKey
NJZLCEFCAHNYIR-UHFFFAOYSA-M
Canonic Smiles
CCN(c1cccc(c1)C)CCCS(=O)(=O)[O-].[Na+]
Isomeric Smiles
CCN(CCCS(=O)(=O)[O-])c1cccc(c1)C.[Na+]
Calculated Properties
JChem
Acid pKa
-0.46046895
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.62283844
LogD (pH = 7.4)
-0.2751762
Log P
0.98581064
Molar Refractivity
68.7064
Polarizability
26.955976
Polar Surface Area
60.44
Rotatable Bonds
6
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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