Molecule

ID:10170

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀O₃S
Molecular Mass
234.271
Exact Mass
234.03506518
Charge
0
InChI
InChI=1S/C12H10O3S/c1-15-10-4-2-8(3-5-10)9-6-11(12(13)14)16-7-9/h2-7H,1H3,(H,13,14)
InChIKey
NWNYSAILYSWCEI-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1csc(c1)C(=O)O
Isomeric Smiles
c1(cc(sc1)C(=O)O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.3316927
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8805262
LogD (pH = 7.4)
-0.38592875
Log P
3.0332642
Molar Refractivity
61.8035
Polarizability
24.78483
Polar Surface Area
46.53
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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