Molecule

ID:56000

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c1-2-16-12(15)9-7-8-5-3-4-6-10(8)14-11(9)13/h3-7H,2H2,1H3,(H2,13,14)
InChIKey
VTWSVSQLRSMHDM-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc2ccccc2nc1N
Isomeric Smiles
c1(c(nc2c(c1)cccc2)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
19.04331
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8576078
LogD (pH = 7.4)
2.906062
Log P
2.906717
Molar Refractivity
61.7671
Polarizability
24.34652
Polar Surface Area
65.21
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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