Molecule

ID:115590

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O₂
Molecular Mass
232.23858
Exact Mass
232.09602564
Charge
0
InChI
InChI=1S/C11H12N4O2/c1-15-11-9(10(12)14-15)6(5-8(16)13-11)7-3-2-4-17-7/h2-4,6H,5H2,1H3,(H2,12,14)(H,13,16)
InChIKey
ZRELBLVZJOBYQJ-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(c2ccco2)c2c(N1)n(C)nc2N
Isomeric Smiles
c12c(c(nn1C)N)C(c1occc1)CC(=O)N2
Calculated Properties
JChem
Acid pKa
13.108487
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.19962963
LogD (pH = 7.4)
0.20238146
Log P
0.20241748
Molar Refractivity
74.468
Polarizability
22.54634
Polar Surface Area
86.08
Rotatable Bonds
1
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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