Molecule

ID:50224

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c1-8-4-5-10(12(15)16)11(9(8)2)14-7-3-6-13-14/h3-7H,1-2H3,(H,15,16)
InChIKey
TXZBPEUZGQVBIP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1n1cccn1)C)C
Isomeric Smiles
c1(c(n2nccc2)c(c(cc1)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6189625
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.85910773
LogD (pH = 7.4)
-0.59551126
Log P
2.74349
Molar Refractivity
61.7583
Polarizability
23.261972
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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