Molecule

ID:25774

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₂S
Molecular Mass
210.29266
Exact Mass
210.07145069
Charge
0
InChI
InChI=1S/C11H14O2S/c12-11(13)10-7-8-5-3-1-2-4-6-9(8)14-10/h7H,1-6H2,(H,12,13)
InChIKey
XKWUEZYMRWQSOI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc2c(c1)CCCCCC2
Isomeric Smiles
c1(sc2c(c1)CCCCCC2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3695848
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9009118
LogD (pH = 7.4)
0.60713655
Log P
4.017541
Molar Refractivity
56.8264
Polarizability
21.507833
Polar Surface Area
37.3
Rotatable Bonds
1
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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