Molecule

ID:60301

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c1-8-10(12(15)16)11(13-14(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,15,16)
InChIKey
DYGGJXVTZCRGTE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(nn(c1C)C)c1ccccc1
Isomeric Smiles
c1(c(nn(c1C)C)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.245313
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.00406479
LogD (pH = 7.4)
-1.1559167
Log P
2.1037695
Molar Refractivity
72.1315
Polarizability
23.940378
Polar Surface Area
55.12
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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