Molecule

ID:72045

General Information
Structure
Molecular Formula
C₁₁H₉NO₂S
Molecular Mass
219.25966
Exact Mass
219.03539953
Charge
0
InChI
InChI=1S/C11H9NO2S/c1-14-9-4-2-8(3-5-9)10-7-15-11(6-13)12-10/h2-7H,1H3
InChIKey
IMOHBXSAZWFMHK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1csc(n1)C=O
Isomeric Smiles
n1c(csc1C=O)c1ccc(cc1)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8861823
LogD (pH = 7.4)
2.886183
Log P
2.886183
Molar Refractivity
58.5418
Polarizability
23.47595
Polar Surface Area
39.19
Rotatable Bonds
3
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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