Molecule

ID:116409

General Information
Structure
Molecular Formula
C₁₀H₁₂O₂S
Molecular Mass
196.26608
Exact Mass
196.05580062
Charge
0
InChI
InChI=1S/C10H12O2S/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3,(H,11,12)
InChIKey
CPQZLTQBBLQRIN-UHFFFAOYSA-N
Canonic Smiles
CC(Sc1ccc(cc1)C(=O)O)C
Isomeric Smiles
C(=O)(c1ccc(SC(C)C)cc1)O
Calculated Properties
JChem
Acid pKa
4.0972233
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4084802
LogD (pH = 7.4)
-0.27580938
Log P
2.824873
Molar Refractivity
55.3389
Polarizability
21.218634
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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