Molecule

ID:123924

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₅S
Molecular Mass
259.27892
Exact Mass
259.05144352
Charge
0
InChI
InChI=1S/C10H13NO5S/c1-16-9-5-3-4-8(6-9)11(7-10(12)13)17(2,14)15/h3-6H,7H2,1-2H3,(H,12,13)
InChIKey
RPYAHQJFNFMBRI-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)N(S(=O)(=O)C)CC(=O)O
Isomeric Smiles
S(=O)(=O)(N(CC(=O)O)c1cc(OC)ccc1)C
Calculated Properties
JChem
Acid pKa
3.204148
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.3830225
LogD (pH = 7.4)
-3.5543373
Log P
-0.1096269
Molar Refractivity
60.1857
Polarizability
24.31695
Polar Surface Area
83.91
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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