Molecule

ID:117652

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O₂
Molecular Mass
203.19736
Exact Mass
203.06947654
Charge
0
InChI
InChI=1S/C10H9N3O2/c1-7(14)5-9-12-10(13-15-9)8-3-2-4-11-6-8/h2-4,6H,5H2,1H3
InChIKey
YIIFTIDHRAXEAI-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Cc1onc(n1)c1cccnc1
Isomeric Smiles
n1c(noc1CC(=O)C)c1cnccc1
Calculated Properties
JChem
Acid pKa
11.434448
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.3743485
LogD (pH = 7.4)
1.380018
Log P
1.3801315
Molar Refractivity
64.2642
Polarizability
20.440706
Polar Surface Area
68.88
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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