Molecule

ID:44770

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂O₂S
Molecular Mass
184.25538
Exact Mass
184.05580062
Charge
0
InChI
InChI=1S/C9H12O2S/c1-3-9(2,8(10)11)7-5-4-6-12-7/h4-6H,3H2,1-2H3,(H,10,11)
InChIKey
YEZDCLXQBCFFHQ-UHFFFAOYSA-N
Canonic Smiles
CCC(c1cccs1)(C(=O)O)C
Isomeric Smiles
C(c1sccc1)(C(=O)O)(CC)C
Calculated Properties
JChem
Acid pKa
4.8071423
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.295013
LogD (pH = 7.4)
0.5210326
Log P
3.0674448
Molar Refractivity
47.932
Polarizability
18.721571
Polar Surface Area
37.3
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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