Molecule

ID:25773

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O₂S
Molecular Mass
238.34582
Exact Mass
238.10275082
Charge
0
InChI
InChI=1S/C13H18O2S/c1-13(2,3)9-4-5-10-8(6-9)7-11(16-10)12(14)15/h7,9H,4-6H2,1-3H3,(H,14,15)
InChIKey
VDSYCTWGBTXSEX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc2c(c1)CC(CC2)C(C)(C)C
Isomeric Smiles
c1(sc2c(c1)CC(C(C)(C)C)CC2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3694127
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3302643
LogD (pH = 7.4)
1.0366119
Log P
4.4470577
Molar Refractivity
65.7977
Polarizability
25.176926
Polar Surface Area
37.3
Rotatable Bonds
2
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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