Molecule

ID:11496

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀O₃S
Molecular Mass
222.2603
Exact Mass
222.03506518
Charge
0
InChI
InChI=1S/C11H10O3S/c12-11(13)6-4-8-3-5-9(14-8)10-2-1-7-15-10/h1-3,5,7H,4,6H2,(H,12,13)
InChIKey
ADIPPCCQUCTDJD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccc(o1)c1cccs1
Isomeric Smiles
c1(oc(cc1)CCC(=O)O)c1sccc1
Calculated Properties
JChem
Acid pKa
4.493777
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2585225
LogD (pH = 7.4)
-0.5097304
Log P
2.3042765
Molar Refractivity
56.4151
Polarizability
22.854084
Polar Surface Area
50.44
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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