Molecule

ID:58759

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c1-3-16-12(14)11-6-8-4-5-9(15-2)7-10(8)13-11/h4-7,13H,3H2,1-2H3
InChIKey
HYFAOIAKHGVBMX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc2c([nH]1)cc(cc2)OC
Isomeric Smiles
c1(ccc2c(c1)[nH]c(c2)C(=O)OCC)OC
Calculated Properties
JChem
Acid pKa
11.198295
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1946218
LogD (pH = 7.4)
2.194562
Log P
2.1946225
Molar Refractivity
60.2591
Polarizability
24.316765
Polar Surface Area
51.32
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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