Molecule

ID:43719

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₂S
Molecular Mass
182.2395
Exact Mass
182.04015056
Charge
0
InChI
InChI=1S/C9H10O2S/c1-11-9(10)8-5-6-3-2-4-7(6)12-8/h5H,2-4H2,1H3
InChIKey
MFMSWHJIFIRYNO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sc2c(c1)CCC2
Isomeric Smiles
c1(sc2c(c1)CCC2)C(=O)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.0297291
LogD (pH = 7.4)
3.0297291
Log P
3.0297291
Molar Refractivity
47.7925
Polarizability
18.089373
Polar Surface Area
26.3
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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