Molecule

ID:54074

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O₂S
Molecular Mass
224.27948
Exact Mass
224.06194863
Charge
0
InChI
InChI=1S/C10H12N2O2S/c1-10(13-2,14-3)8-5-4-7(6-11)9(15)12-8/h4-5H,1-3H3,(H,12,15)
InChIKey
VYPUNPMKCZCECI-UHFFFAOYSA-N
Canonic Smiles
COC(c1ccc(c(n1)S)C#N)(OC)C
Isomeric Smiles
c1c(nc(c(c1)C#N)S)C(OC)(OC)C
Calculated Properties
JChem
Acid pKa
7.174224
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.079172
LogD (pH = 7.4)
1.6860439
Log P
2.0879266
Molar Refractivity
59.944
Polarizability
23.08217
Polar Surface Area
55.14
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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