Molecule

ID:16642

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₃
Molecular Mass
204.18212
Exact Mass
204.05349213
Charge
0
InChI
InChI=1S/C10H8N2O3/c13-9(14)5-15-10-7-3-1-2-4-8(7)11-6-12-10/h1-4,6H,5H2,(H,13,14)
InChIKey
ILCNFBGYXLMVEH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ncnc2c1cccc2
Isomeric Smiles
c12c(ncnc1cccc2)OCC(=O)O
Calculated Properties
JChem
Acid pKa
3.442742
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.8331078
LogD (pH = 7.4)
-2.0838249
Log P
1.0178978
Molar Refractivity
51.6618
Polarizability
20.933489
Polar Surface Area
72.31
Rotatable Bonds
3
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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