Molecule
ID:26354
General Information
Molecular Formula
C₁₀H₁₂N₂O₂S
Molecular Mass
224.27948
Exact Mass
224.06194863
Charge
0
InChI
InChI=1S/C10H12N2O2S/c1-5(2)14-10(13)8-6(3)7(4-11)9(12)15-8/h5H,12H2,1-3H3
InChIKey
GEANAYPMVNELBY-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)sc(c1C)C(=O)OC(C)C
Isomeric Smiles
c1(c(sc(c1C)C(=O)OC(C)C)N)C#N
Calculated Properties
JChem
Acid pKa
17.34642
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3695748
LogD (pH = 7.4)
2.3695748
Log P
2.3695748
Molar Refractivity
58.7637
Polarizability
21.898844
Polar Surface Area
76.11
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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