Molecule

ID:13377

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₄O₂S
Molecular Mass
262.2877
Exact Mass
262.05244658
Charge
0
InChI
InChI=1S/C11H10N4O2S/c16-9(17)5-6-18-11-14-13-10-12-7-3-1-2-4-8(7)15(10)11/h1-4H,5-6H2,(H,12,13)(H,16,17)
InChIKey
IJRZAJPXIICNLX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCSc1nnc2n1c1ccccc1[nH]2
Isomeric Smiles
n12c(nnc1SCCC(=O)O)[nH]c1c2cccc1
Calculated Properties
JChem
Acid pKa
3.9549117
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.30831277
LogD (pH = 7.4)
-1.9998796
Log P
1.2476
Molar Refractivity
80.7456
Polarizability
26.735037
Polar Surface Area
83.28
Rotatable Bonds
4
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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