Molecule

ID:33587

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O₃
Molecular Mass
219.19676
Exact Mass
219.06439116
Charge
0
InChI
InChI=1S/C10H9N3O3/c1-2-15-10(14)9-12-8(13-16-9)7-3-5-11-6-4-7/h3-6H,2H2,1H3
InChIKey
KJAWTTRLKLWDGL-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1onc(n1)c1ccncc1
Isomeric Smiles
n1c(onc1c1ccncc1)C(=O)OCC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.314357
LogD (pH = 7.4)
1.3148445
Log P
1.3148507
Molar Refractivity
66.1794
Polarizability
21.164875
Polar Surface Area
78.11
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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