Molecule

ID:34190

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₄O₃
Molecular Mass
272.25938
Exact Mass
272.09094026
Charge
0
InChI
InChI=1S/C13H12N4O3/c1-20-12(19)7-8-6-11(18)17(16-8)13-14-9-4-2-3-5-10(9)15-13/h2-6,18H,7H2,1H3,(H,14,15)
InChIKey
WXZOESBZOHFYIS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1nn(c(c1)O)c1nc2c([nH]1)cccc2
Isomeric Smiles
n1n(c(cc1CC(=O)OC)O)c1[nH]c2c(n1)cccc2
Calculated Properties
JChem
Acid pKa
6.1882944
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.8756167
LogD (pH = 7.4)
0.85167986
Log P
1.8601867
Molar Refractivity
69.7424
Polarizability
27.95196
Polar Surface Area
93.03
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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