Molecule

ID:43655

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄N₂O₃S
Molecular Mass
314.35896
Exact Mass
314.07251332
Charge
0
InChI
InChI=1S/C16H14N2O3S/c1-20-13-8-11-12(9-14(13)21-2)17-16(22)18(15(11)19)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,17,22)
InChIKey
DKEYZNUDLQFDAL-UHFFFAOYSA-N
Canonic Smiles
COc1cc2c(cc1OC)[nH]c(=S)n(c2=O)c1ccccc1
Isomeric Smiles
n1(c(=O)c2c([nH]c1=S)cc(c(c2)OC)OC)c1ccccc1
Calculated Properties
JChem
Acid pKa
8.039921
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2019205
LogD (pH = 7.4)
3.1184418
Log P
3.203109
Molar Refractivity
89.3677
Polarizability
33.655815
Polar Surface Area
50.8
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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