Molecule

ID:12750

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₂OS
Molecular Mass
216.25902
Exact Mass
216.03573389
Charge
0
InChI
InChI=1S/C11H8N2OS/c1-6-12-9-7-4-2-3-5-8(7)14-10(9)11(15)13-6/h2-5H,1H3,(H,12,13,15)
InChIKey
BQWVAPAZHNKWCN-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(S)c2c(n1)c1ccccc1o2
Isomeric Smiles
c12c3c(oc1c(nc(n2)C)S)cccc3
Calculated Properties
JChem
Acid pKa
7.6620474
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0137107
LogD (pH = 7.4)
2.8354886
Log P
3.016585
Molar Refractivity
60.4668
Polarizability
25.326546
Polar Surface Area
38.92
Rotatable Bonds
0
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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