Molecule

ID:44103

General Information
Structure
Molecular Formula
C₁₀H₉NO₂S
Molecular Mass
207.24896
Exact Mass
207.03539953
Charge
0
InChI
InChI=1S/C10H9NO2S/c1-13-9-4-2-8(3-5-9)10(12)6-14-7-11/h2-5H,6H2,1H3
InChIKey
OBXOJFFFVRRRAU-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)CSC#N
Isomeric Smiles
C(#N)SCC(=O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
13.59474
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6559793
LogD (pH = 7.4)
1.655979
Log P
1.6559793
Molar Refractivity
56.5107
Polarizability
21.377258
Polar Surface Area
50.09
Rotatable Bonds
4
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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