Molecule

ID:34164

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₂S
Molecular Mass
234.2743
Exact Mass
234.04629857
Charge
0
InChI
InChI=1S/C11H10N2O2S/c1-15-8-4-2-7(3-5-8)9-6-10(14)13-11(16)12-9/h2-6H,1H3,(H2,12,13,14,16)
InChIKey
AATNPSPOECSJBO-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1nc(S)[nH]c(=O)c1
Isomeric Smiles
[nH]1c(nc(cc1=O)c1ccc(cc1)OC)S
Calculated Properties
JChem
Acid pKa
6.5477853
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.583591
LogD (pH = 7.4)
0.8882765
Log P
1.6180607
Molar Refractivity
64.7643
Polarizability
24.331423
Polar Surface Area
50.69
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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