Molecule

ID:34998

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₅S
Molecular Mass
280.29638
Exact Mass
280.04054448
Charge
0
InChI
InChI=1S/C13H12O5S/c1-17-9-2-5-11(6-3-9)19(16)8-10-4-7-12(18-10)13(14)15/h2-7H,8H2,1H3,(H,14,15)
InChIKey
SBXGFFXICGTDMR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)S(=O)Cc1ccc(o1)C(=O)O
Isomeric Smiles
c1(oc(CS(=O)c2ccc(cc2)OC)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1155086
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2927574
LogD (pH = 7.4)
-2.395681
Log P
1.0634822
Molar Refractivity
71.1026
Polarizability
27.149162
Polar Surface Area
76.74
Rotatable Bonds
5
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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