Molecule

ID:116268

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O₂S
Molecular Mass
222.2636
Exact Mass
222.04629857
Charge
0
InChI
InChI=1S/C10H10N2O2S/c1-12-7-4-3-6(9(13)14-2)5-8(7)15-10(12)11/h3-5,11H,1-2H3
InChIKey
WFFBWMRTEXIHRS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc2c(c1)sc(=N)n2C
Isomeric Smiles
c1(=N)n(c2c(s1)cc(C(=O)OC)cc2)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8624295
LogD (pH = 7.4)
2.0247316
Log P
2.0272524
Molar Refractivity
71.4396
Polarizability
22.63271
Polar Surface Area
53.39
Rotatable Bonds
2
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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