Molecule

ID:60272

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O₂
Molecular Mass
232.23858
Exact Mass
232.09602564
Charge
0
InChI
InChI=1S/C11H12N4O2/c12-14-10(16)5-6-15-11(17)9-4-2-1-3-8(9)7-13-15/h1-4,7H,5-6,12H2,(H,14,16)
InChIKey
QTHBJDZTQYQRFX-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CCn1ncc2c(c1=O)cccc2
Isomeric Smiles
c1(=O)n(ncc2c1cccc2)CCC(=O)NN
Calculated Properties
JChem
Acid pKa
12.239705
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.17742327
LogD (pH = 7.4)
-0.17489547
Log P
-0.17485727
Molar Refractivity
64.1645
Polarizability
23.187183
Polar Surface Area
87.79
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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