Molecule

ID:78392

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁NO₄S
Molecular Mass
275.36444
Exact Mass
275.11912916
Charge
0
InChI
InChI=1S/C7H8O3S.C5H14NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-6(2,3)4-5-7/h2-5H,1H3,(H,8,9,10);7H,4-5H2,1-3H3/q;+1/p-1
InChIKey
DVGVMQVOCJNXNJ-UHFFFAOYSA-M
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)[O-].OCC[N+](C)(C)C
Isomeric Smiles
[N+](C)(C)(C)CCO.S(=O)(=O)(c1ccc(cc1)C)[O-]
Calculated Properties
JChem
Acid pKa
-2.1372879
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.7088225
LogD (pH = 7.4)
-0.7088248
Log P
1.6675739
Molar Refractivity
40.6
Polarizability
16.615282
Polar Surface Area
57.2
Rotatable Bonds
3
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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