Molecule

ID:59522

General Information
Structure
Molecular Formula
C₁₀H₁₀O₂S
Molecular Mass
194.2502
Exact Mass
194.04015056
Charge
0
InChI
InChI=1S/C10H10O2S/c11-8-4-7(5-9(12)6-8)10-2-1-3-13-10/h1-3,7H,4-6H2
InChIKey
GABNRVGIJFLKAW-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(=O)CC(C1)c1cccs1
Isomeric Smiles
c1(C2CC(=O)CC(=O)C2)sccc1
Calculated Properties
JChem
Acid pKa
8.570131
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1542463
LogD (pH = 7.4)
2.126231
Log P
2.1546154
Molar Refractivity
50.5511
Polarizability
19.471767
Polar Surface Area
34.14
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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