Molecule

ID:118611

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄N₂O₂S
Molecular Mass
286.34886
Exact Mass
286.0775987
Charge
0
InChI
InChI=1S/C15H14N2O2S/c1-18-12-6-4-11(5-7-12)14-9-16-15(20)17(14)10-13-3-2-8-19-13/h2-9H,10H2,1H3,(H,16,20)
InChIKey
WDKNAJVLINXSHX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1c[nH]c(=S)n1Cc1ccco1
Isomeric Smiles
n1(c(=S)[nH]cc1c1ccc(cc1)OC)Cc1occc1
Calculated Properties
JChem
Acid pKa
10.222664
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.670616
LogD (pH = 7.4)
2.6700199
Log P
2.6706235
Molar Refractivity
82.382
Polarizability
31.476437
Polar Surface Area
37.64
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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