Molecule

ID:83209

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀O₂S
Molecular Mass
206.2609
Exact Mass
206.04015056
Charge
0
InChI
InChI=1S/C11H10O2S/c1-7-8-4-2-3-5-9(8)14-10(7)6-11(12)13/h2-5H,6H2,1H3,(H,12,13)
InChIKey
MFVMWBIORCNCNB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1sc2c(c1C)cccc2
Isomeric Smiles
s1c(c(c2c1cccc2)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
5.180376
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6435423
LogD (pH = 7.4)
0.931418
Log P
3.1328797
Molar Refractivity
55.531
Polarizability
22.437304
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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