Molecule

ID:121580

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄O₃
Molecular Mass
262.26456
Exact Mass
262.10659033
Charge
0
InChI
InChI=1S/C12H14N4O3/c1-18-10-4-3-7(5-11(10)19-2)8-6-9(16-15-8)12(17)14-13/h3-6H,13H2,1-2H3,(H,14,17)(H,15,16)
InChIKey
UKZMUSHNNHBWJV-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1[nH]nc(c1)c1ccc(c(c1)OC)OC
Isomeric Smiles
c1(cc(n[nH]1)c1cc(c(cc1)OC)OC)C(=O)NN
Calculated Properties
JChem
Acid pKa
9.277366
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.4683878
LogD (pH = 7.4)
0.46373644
Log P
0.4693287
Molar Refractivity
70.876
Polarizability
27.394396
Polar Surface Area
102.26
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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