Molecule

ID:40281

General Information
Structure
Molecular Formula
C₁₃H₁₀O₂S
Molecular Mass
230.2823
Exact Mass
230.04015056
Charge
0
InChI
InChI=1S/C13H10O2S/c14-13(15)11-7-9-6-5-8-3-1-2-4-10(8)12(9)16-11/h1-4,7H,5-6H2,(H,14,15)
InChIKey
IGBRCZHGFVMFCR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c(s1)c1ccccc1CC2
Isomeric Smiles
c12sc(cc1CCc1c2cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3469522
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6125492
LogD (pH = 7.4)
0.33503392
Log P
3.7507584
Molar Refractivity
63.4046
Polarizability
25.066145
Polar Surface Area
37.3
Rotatable Bonds
1
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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