Molecule

ID:114067

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c1-8-3-5-9(6-4-8)10-7-11(12(15)16)14(2)13-10/h3-7H,1-2H3,(H,15,16)
InChIKey
AGBUJDQCUQIKLE-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1nn(c(c1)C(=O)O)C
Isomeric Smiles
c1(n(nc(c1)c1ccc(cc1)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2778249
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.31557405
LogD (pH = 7.4)
-0.90673476
Log P
2.525187
Molar Refractivity
71.9005
Polarizability
23.941477
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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