Molecule

ID:115701

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₂S
Molecular Mass
210.29266
Exact Mass
210.07145069
Charge
0
InChI
InChI=1S/C11H14O2S/c1-8(2)14-10-5-3-9(4-6-10)7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKey
YTQYUIVFQJZMHZ-UHFFFAOYSA-N
Canonic Smiles
CC(Sc1ccc(cc1)CC(=O)O)C
Isomeric Smiles
C(=O)(Cc1ccc(SC(C)C)cc1)O
Calculated Properties
JChem
Acid pKa
4.442324
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.712371
LogD (pH = 7.4)
-0.04998113
Log P
2.8050382
Molar Refractivity
59.3903
Polarizability
23.083698
Polar Surface Area
37.3
Rotatable Bonds
4
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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