Molecule

ID:37615

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆O₂S
Molecular Mass
272.36204
Exact Mass
272.08710075
Charge
0
InChI
InChI=1S/C16H16O2S/c17-16(18)14-10-4-5-11-15(14)19-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2,(H,17,18)
InChIKey
WSSAZJUNDOZLDQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1SCCCc1ccccc1
Isomeric Smiles
c1(C(=O)O)c(SCCCc2ccccc2)cccc1
Calculated Properties
JChem
Acid pKa
3.4150443
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.53979
LogD (pH = 7.4)
1.2139072
Log P
4.612971
Molar Refractivity
80.0909
Polarizability
30.749329
Polar Surface Area
37.3
Rotatable Bonds
6
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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