Molecule

ID:123243

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O₂
Molecular Mass
232.23858
Exact Mass
232.09602564
Charge
0
InChI
InChI=1S/C11H12N4O2/c1-2-17-11(16)8-7-14-15(10(8)12)9-5-3-4-6-13-9/h3-7H,2,12H2,1H3
InChIKey
UPTKQJLYDVZTKJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnn(c1N)c1ccccn1
Isomeric Smiles
n1(c(c(cn1)C(=O)OCC)N)c1ncccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7064085
LogD (pH = 7.4)
1.7064983
Log P
1.7064995
Molar Refractivity
63.3039
Polarizability
23.279707
Polar Surface Area
83.03
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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