Molecule

ID:60087

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-16-10-5-3-8(7-11(10)17-2)9-4-6-12(15)14-13-9/h3-7H,1-2H3,(H,14,15)
InChIKey
ZHNHPPJSMFUHRS-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1ccc(=O)[nH]n1
Isomeric Smiles
n1[nH]c(=O)ccc1c1cc(c(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
10.345019
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0445343
LogD (pH = 7.4)
1.0441036
Log P
1.04454
Molar Refractivity
63.6298
Polarizability
23.70373
Polar Surface Area
59.92
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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