Molecule

ID:22188

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O
Molecular Mass
216.23918
Exact Mass
216.10111102
Charge
0
InChI
InChI=1S/C11H12N4O/c1-8-7-10(11(16)13-12)14-15(8)9-5-3-2-4-6-9/h2-7H,12H2,1H3,(H,13,16)
InChIKey
XWSIRESKPCHWMH-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1nn(c(c1)C)c1ccccc1
Isomeric Smiles
c1c(n(nc1C(=O)NN)c1ccccc1)C
Calculated Properties
JChem
Acid pKa
13.641147
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1980774
LogD (pH = 7.4)
1.1986332
Log P
1.1986406
Molar Refractivity
62.7599
Polarizability
23.433474
Polar Surface Area
72.94
Rotatable Bonds
2
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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