Molecule

ID:113613

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₅N₃OS
Molecular Mass
333.4069
Exact Mass
333.09358312
Charge
0
InChI
InChI=1S/C19H15N3OS/c1-23-16-10-6-5-9-15(16)22-11-14(13-7-3-2-4-8-13)17-18(22)20-12-21-19(17)24/h2-12H,1H3,(H,20,21,24)
InChIKey
QBDZGLOGVAKLBQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1n1cc(c2c1ncnc2S)c1ccccc1
Isomeric Smiles
n1(c2c(c(c1)c1ccccc1)c(ncn2)S)c1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
8.117148
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.168482
LogD (pH = 7.4)
4.0958257
Log P
4.1697
Molar Refractivity
108.6777
Polarizability
39.99257
Polar Surface Area
39.94
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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