Molecule

ID:85512

General Information
Structure
Molecular Formula
C₁₀H₁₀O₂S
Molecular Mass
194.2502
Exact Mass
194.04015056
Charge
0
InChI
InChI=1S/C10H10O2S/c11-10(12)8-13-7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,11,12)
InChIKey
IUEVBKDVPSQVLM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CS/C=C/c1ccccc1
Isomeric Smiles
O=C(O)CS/C=C/c1ccccc1
Calculated Properties
JChem
Acid pKa
4.361547
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9428326
LogD (pH = 7.4)
-0.8073402
Log P
2.1100035
Molar Refractivity
54.8256
Polarizability
21.105585
Polar Surface Area
37.3
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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