Molecule

ID:85514

General Information
Structure
Molecular Formula
C₁₁H₁₂O₂S
Molecular Mass
208.27678
Exact Mass
208.05580062
Charge
0
InChI
InChI=1S/C11H12O2S/c12-11(13)7-9-14-8-6-10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,12,13)
InChIKey
KFDYJVLPKDVZJC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCS/C=C/c1ccccc1
Isomeric Smiles
O=C(CCS/C=C/c1ccccc1)O
Calculated Properties
JChem
Acid pKa
4.507871
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5215874
LogD (pH = 7.4)
-0.2480334
Log P
2.554572
Molar Refractivity
59.4266
Polarizability
22.945694
Polar Surface Area
37.3
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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