Molecule

ID:89175

General Information
Structure
Molecular Formula
C₁₁H₁₄OS
Molecular Mass
194.29326
Exact Mass
194.07653607
Charge
0
InChI
InChI=1S/C11H14OS/c1-8(2)11(12)9-4-6-10(13-3)7-5-9/h4-8H,1-3H3
InChIKey
VYUGBDJOQZSDQV-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc(cc1)C(=O)C(C)C
Isomeric Smiles
O=C(c1ccc(cc1)SC)C(C)C
Calculated Properties
JChem
Acid pKa
17.21234
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.4026327
LogD (pH = 7.4)
3.4026327
Log P
3.4026327
Molar Refractivity
58.4211
Polarizability
22.642488
Polar Surface Area
17.07
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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