Molecule

ID:113678

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀O₅S
Molecular Mass
266.2698
Exact Mass
266.02489442
Charge
0
InChI
InChI=1S/C12H10O5S/c1-16-7-4-3-6-5-8(11(13)14)18-12(15)9(6)10(7)17-2/h3-5H,1-2H3,(H,13,14)
InChIKey
UZOICEKOYMNEAH-UHFFFAOYSA-N
Canonic Smiles
COc1c(OC)ccc2c1c(=O)sc(c2)C(=O)O
Isomeric Smiles
c1(=O)c2c(cc(s1)C(=O)O)ccc(c2OC)OC
Calculated Properties
JChem
Acid pKa
2.9487433
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.7000863
LogD (pH = 7.4)
-1.6713989
Log P
1.8089699
Molar Refractivity
68.161
Polarizability
25.58387
Polar Surface Area
72.83
Rotatable Bonds
3
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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