Molecule

ID:33896

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₃
Molecular Mass
207.18606
Exact Mass
207.06439116
Charge
0
InChI
InChI=1S/C9H9N3O3/c1-15-8(14)5-6-4-7(13)12-3-2-10-9(12)11-6/h2-4H,5H2,1H3,(H,10,11)
InChIKey
JSQHWMCWOWRIBY-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1cc(=O)n2c([nH]1)ncc2
Isomeric Smiles
n12c([nH]c(cc1=O)CC(=O)OC)ncc2
Calculated Properties
JChem
Acid pKa
10.455787
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.015994562
LogD (pH = 7.4)
-0.016336577
Log P
-0.015973618
Molar Refractivity
52.9379
Polarizability
19.28088
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
No Data Available
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Molecule Details
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References
Bioactivity
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