Molecule

ID:34947

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₅S
Molecular Mass
259.27892
Exact Mass
259.05144352
Charge
0
InChI
InChI=1S/C10H13NO5S/c1-3-17(14,15)9-4-6(10(12)13)8(16-2)5-7(9)11/h4-5H,3,11H2,1-2H3,(H,12,13)
InChIKey
OJVNCXHGGYYOPH-UHFFFAOYSA-N
Canonic Smiles
COc1cc(N)c(cc1C(=O)O)S(=O)(=O)CC
Isomeric Smiles
c1(S(=O)(=O)CC)cc(c(cc1N)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.106515
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.41399
LogD (pH = 7.4)
-3.101294
Log P
-0.006462781
Molar Refractivity
63.147
Polarizability
24.269136
Polar Surface Area
106.69
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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