Molecule

ID:44221

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀O₂S
Molecular Mass
230.2823
Exact Mass
230.04015056
Charge
0
InChI
InChI=1S/C13H10O2S/c14-11-5-3-10(4-6-11)13(15)8-7-12-2-1-9-16-12/h1-9,14H/b8-7+
InChIKey
SZSNJSQYWPJMKW-BQYQJAHWSA-N
Canonic Smiles
Oc1ccc(cc1)C(=O)/C=C/c1cccs1
Isomeric Smiles
C(=C\c1sccc1)/C(=O)c1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
7.871554
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4978113
LogD (pH = 7.4)
3.3742595
Log P
3.4996414
Molar Refractivity
65.7478
Polarizability
24.583565
Polar Surface Area
37.3
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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