Molecule

ID:50837

General Information
Structure
Molecular Formula
C₉H₉N₃O₃
Molecular Mass
207.18606
Exact Mass
207.06439116
Charge
0
InChI
InChI=1S/C9H9N3O3/c1-2-15-9(14)6-5-10-12-4-3-7(13)11-8(6)12/h3-5H,2H2,1H3,(H,11,13)
InChIKey
PCKVUOAPCLMZJI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnn2c1[nH]c(=O)cc2
Isomeric Smiles
c12c(cnn1ccc(=O)[nH]2)C(=O)OCC
Calculated Properties
JChem
Acid pKa
12.219438
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0346506
LogD (pH = 7.4)
1.0346444
Log P
1.0346507
Molar Refractivity
64.2157
Polarizability
19.339386
Polar Surface Area
73.22
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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