Molecule

ID:118255

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₂S
Molecular Mass
196.26608
Exact Mass
196.05580062
Charge
0
InChI
InChI=1S/C10H12O2S/c11-10(12)7-4-8-13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
InChIKey
HHZVQLOVHIDMBD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCSc1ccccc1
Isomeric Smiles
C(=O)(O)CCCSc1ccccc1
Calculated Properties
JChem
Acid pKa
4.491242
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4532878
LogD (pH = 7.4)
-0.31470776
Log P
2.5013423
Molar Refractivity
54.4051
Polarizability
21.246471
Polar Surface Area
37.3
Rotatable Bonds
5
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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