Molecule

ID:117651

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-8(15)7-11-13-12(14-17-11)9-3-5-10(16-2)6-4-9/h3-6H,7H2,1-2H3
InChIKey
MPYBYLNAHMLQON-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1noc(n1)CC(=O)C
Isomeric Smiles
n1c(noc1CC(=O)C)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
11.445587
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.417814
LogD (pH = 7.4)
2.4177754
Log P
2.4178145
Molar Refractivity
72.8843
Polarizability
23.84205
Polar Surface Area
65.22
Rotatable Bonds
4
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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