Molecule

ID:28617

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c1-8-10(7-11(15)16)12(14-13-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,14)(H,15,16)
InChIKey
BFBKFHZHKVPERM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(C)[nH]nc1c1ccccc1
Isomeric Smiles
c1(c(n[nH]c1C)c1ccccc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.4194894
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0272031
LogD (pH = 7.4)
-0.73052084
Log P
2.147815
Molar Refractivity
60.9669
Polarizability
24.034586
Polar Surface Area
65.98
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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