Molecule

ID:64627

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₃
Molecular Mass
207.18606
Exact Mass
207.06439116
Charge
0
InChI
InChI=1S/C9H9N3O3/c1-2-15-9(14)6-3-5-7(12-6)10-4-11-8(5)13/h3-4H,2H2,1H3,(H2,10,11,12,13)
InChIKey
RSJUPDUDZRGVRW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc2c([nH]1)ncnc2O
Isomeric Smiles
c12c([nH]c(c1)C(=O)OCC)ncnc2O
Calculated Properties
JChem
Acid pKa
8.0575905
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0855081
LogD (pH = 7.4)
1.0120642
Log P
1.0871377
Molar Refractivity
52.7072
Polarizability
20.029528
Polar Surface Area
88.1
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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