Molecule

ID:37116

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃OS
Molecular Mass
249.332
Exact Mass
249.09358312
Charge
0
InChI
InChI=1S/C12H15N3OS/c1-2-8-15-11(13-14-12(15)17)9-16-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,17)
InChIKey
DXEGKLFXEHWCLC-UHFFFAOYSA-N
Canonic Smiles
CCCn1c(COc2ccccc2)nnc1S
Isomeric Smiles
n1c(n(c(n1)COc1ccccc1)CCC)S
Calculated Properties
JChem
Acid pKa
7.7587433
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4124377
LogD (pH = 7.4)
2.2641306
Log P
2.414756
Molar Refractivity
71.2842
Polarizability
26.885017
Polar Surface Area
39.94
Rotatable Bonds
5
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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