Molecule

ID:14493

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₅S
Molecular Mass
287.33208
Exact Mass
287.08274365
Charge
0
InChI
InChI=1S/C12H17NO5S/c1-8(2)11(12(14)15)13-19(16,17)10-6-4-9(18-3)5-7-10/h4-8,11,13H,1-3H3,(H,14,15)
InChIKey
MMAMULOKFLYVHG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)S(=O)(=O)NC(C(=O)O)C(C)C
Isomeric Smiles
c1(S(=O)(=O)NC(C(=O)O)C(C)C)ccc(cc1)OC
Calculated Properties
Provided by Enamine
CLogP
2.20
H Donor
2
Polar Surface Area
92.70
Rotatable Bonds
5
JChem
Log P
1.58
LogD (pH = 7.4)
-1.89
LogD (pH = 5.5)
-0.85
Rotatable Bonds
5
H Donor
2
H Acceptors
5
Polar Surface Area
92.70
Molar Refractivity
69
Polarizability
28.19
Acid pKa
3.03
Lipinski's Rule of Five
true
LOG S
-2.81
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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