Molecule

ID:57962

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₄O₂
Molecular Mass
296.32384
Exact Mass
296.12732577
Charge
0
InChI
InChI=1S/C16H16N4O2/c1-12(18-19-14-10-6-3-7-11-14)15(20-22)16(21)17-13-8-4-2-5-9-13/h2-11,19,22H,1H3,(H,17,21)/b18-12-,20-15-
InChIKey
IQRAHLCXWWBGLE-SMLAIHFBSA-N
Canonic Smiles
O/N=C(\C(=O)Nc1ccccc1)/C(=N\Nc1ccccc1)/C
Isomeric Smiles
c1ccccc1N/N=C(/C)\C(=N\O)\C(=O)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
4.4386344
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
2.5899472
LogD (pH = 7.4)
1.5943365
Log P
3.91374
Molar Refractivity
87.1724
Polarizability
31.764595
Polar Surface Area
86.08
Rotatable Bonds
5
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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