Molecule

ID:76622

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃OS
Molecular Mass
249.332
Exact Mass
249.09358312
Charge
0
InChI
InChI=1S/C12H15N3OS/c1-8-9(7-13)11(14)17-10(8)12(16)15-5-3-2-4-6-15/h2-6,14H2,1H3
InChIKey
QSJXXHXNTUWPBL-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)sc(c1C)C(=O)N1CCCCC1
Isomeric Smiles
s1c(c(C)c(c1N)C#N)C(=O)N1CCCCC1
Calculated Properties
JChem
Acid pKa
18.013702
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7410733
LogD (pH = 7.4)
1.7410734
Log P
1.7410734
Molar Refractivity
68.5848
Polarizability
25.081013
Polar Surface Area
70.12
Rotatable Bonds
1
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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