Molecule

ID:14100

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₄O₂S
Molecular Mass
260.27182
Exact Mass
260.03679652
Charge
0
InChI
InChI=1S/C11H8N4O2S/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18)
InChIKey
LCMDWJXBUZDEKA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1c2nc(S)nnc2c2c1cccc2
Isomeric Smiles
c12c(n(c3c1cccc3)CC(=O)O)nc(nn2)S
Calculated Properties
JChem
Acid pKa
3.7180355
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.36723295
LogD (pH = 7.4)
-1.8866919
Log P
1.4145703
Molar Refractivity
68.5175
Polarizability
26.987473
Polar Surface Area
80.9
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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