Molecule

ID:76603

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃OS
Molecular Mass
235.30542
Exact Mass
235.07793305
Charge
0
InChI
InChI=1S/C11H13N3OS/c1-3-9-7(2)4-8(5-12)11(14-9)16-6-10(13)15/h4H,3,6H2,1-2H3,(H2,13,15)
InChIKey
HKAHSVRCLNPQOK-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(C)c(nc1SCC(=O)N)CC
Isomeric Smiles
n1c(c(cc(c1CC)C)C#N)SCC(=O)N
Calculated Properties
JChem
Acid pKa
14.567032
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5393689
LogD (pH = 7.4)
1.5393784
Log P
1.5393784
Molar Refractivity
65.0091
Polarizability
24.598354
Polar Surface Area
79.77
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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