Molecule

ID:50839

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄O₃
Molecular Mass
222.2007
Exact Mass
222.0752902
Charge
0
InChI
InChI=1S/C9H10N4O3/c1-2-16-9(15)5-4-11-13-6(10)3-7(14)12-8(5)13/h3-4H,2,10H2,1H3,(H,12,14)
InChIKey
VVEYHOUKUYSSTD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnn2c1nc(O)cc2N
Isomeric Smiles
c12n(c(cc(n2)O)N)ncc1C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.067985
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.56449926
LogD (pH = 7.4)
0.56359583
Log P
0.5645148
Molar Refractivity
66.7956
Polarizability
20.536732
Polar Surface Area
102.74
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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