Molecule

ID:80751

General Information
Structure
Molecular Formula
C₁₀H₉NOS
Molecular Mass
191.24956
Exact Mass
191.04048491
Charge
0
InChI
InChI=1S/C10H9NOS/c11-10(13)8-5-7-3-1-2-4-9(7)12-6-8/h1-5H,6H2,(H2,11,13)
InChIKey
KANWCAMIRWAFHH-UHFFFAOYSA-N
Canonic Smiles
NC(=S)C1=Cc2c(OC1)cccc2
Isomeric Smiles
O1CC(=Cc2ccccc12)C(=S)N
Calculated Properties
JChem
Acid pKa
12.367794
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.6946974
LogD (pH = 7.4)
1.6947016
Log P
1.6946983
Molar Refractivity
57.2067
Polarizability
22.064362
Polar Surface Area
35.25
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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