Molecule

ID:27804

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₆N₄S
Molecular Mass
344.43284
Exact Mass
344.10956753
Charge
0
InChI
InChI=1S/C20H16N4S/c1-2-12-24-19(22-23-20(24)25)16-13-18(14-8-4-3-5-9-14)21-17-11-7-6-10-15(16)17/h2-11,13H,1,12H2,(H,23,25)
InChIKey
GAAMMPVKKCDGCD-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1c1cc(nc2c1cccc2)c1ccccc1
Isomeric Smiles
c1(n(c(nn1)S)CC=C)c1cc(nc2c1cccc2)c1ccccc1
Calculated Properties
JChem
Acid pKa
8.206518
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.8407288
LogD (pH = 7.4)
4.7817273
Log P
4.842208
Molar Refractivity
114.5586
Polarizability
42.63047
Polar Surface Area
43.6
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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