Molecule

ID:37631

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₂S
Molecular Mass
196.26608
Exact Mass
196.05580062
Charge
0
InChI
InChI=1S/C10H12O2S/c1-7(2)13-9-6-4-3-5-8(9)10(11)12/h3-7H,1-2H3,(H,11,12)
InChIKey
CHFNTLOTIFQVGQ-UHFFFAOYSA-N
Canonic Smiles
CC(Sc1ccccc1C(=O)O)C
Isomeric Smiles
c1(c(SC(C)C)cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4082963
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7452344
LogD (pH = 7.4)
-0.57593083
Log P
2.824873
Molar Refractivity
55.3389
Polarizability
21.22347
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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