Molecule

ID:77129

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c1-16-11-7-6-10(12(13)14-15)8-4-2-3-5-9(8)11/h2-7,15H,1H3,(H2,13,14)
InChIKey
BQSTXUNHHBLHEM-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1ccc(c2c1cccc2)OC)\N
Isomeric Smiles
O(c1ccc(c2ccccc12)/C(=N/O)/N)C
Calculated Properties
JChem
Acid pKa
9.920371
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5147804
LogD (pH = 7.4)
1.7172668
Log P
1.7223381
Molar Refractivity
61.9936
Polarizability
24.744574
Polar Surface Area
67.84
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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