Molecule

ID:36838

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃OS
Molecular Mass
233.28954
Exact Mass
233.06228299
Charge
0
InChI
InChI=1S/C11H11N3OS/c1-3-8-7(2)16-11(9(8)6-13)14-10(15)4-5-12/h3-4H2,1-2H3,(H,14,15)
InChIKey
JTCLAUGHTOEEQY-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1sc(c(c1C#N)CC)C
Isomeric Smiles
c1(c(c(c(C)s1)CC)C#N)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
10.244516
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.567511
LogD (pH = 7.4)
2.5669277
Log P
2.5675185
Molar Refractivity
62.9302
Polarizability
22.807487
Polar Surface Area
76.68
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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