Molecule

ID:25772

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₂S
Molecular Mass
210.29266
Exact Mass
210.07145069
Charge
0
InChI
InChI=1S/C11H14O2S/c1-2-7-3-4-9-8(5-7)6-10(14-9)11(12)13/h6-7H,2-5H2,1H3,(H,12,13)
InChIKey
NBTMCDUVHSBKQZ-UHFFFAOYSA-N
Canonic Smiles
CCC1CCc2c(C1)cc(s2)C(=O)O
Isomeric Smiles
c1(sc2c(c1)CC(CC2)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3694303
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7432148
LogD (pH = 7.4)
0.4495499
Log P
3.8599916
Molar Refractivity
56.774
Polarizability
21.507862
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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