Molecule

ID:13453

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₆S
Molecular Mass
301.3156
Exact Mass
301.06200821
Charge
0
InChI
InChI=1S/C12H15NO6S/c1-2-9(12(14)15)13-20(16,17)8-3-4-10-11(7-8)19-6-5-18-10/h3-4,7,9,13H,2,5-6H2,1H3,(H,14,15)
InChIKey
IBEKICGYLZCGQM-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)NS(=O)(=O)c1ccc2c(c1)OCCO2
Isomeric Smiles
c12cc(ccc1OCCO2)S(=O)(=O)NC(C(=O)O)CC
Calculated Properties
JChem
Acid pKa
2.680914
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.8570958
LogD (pH = 7.4)
-2.6174648
Log P
0.8853551
Molar Refractivity
69.1725
Polarizability
27.962091
Polar Surface Area
101.93
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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