Molecule

ID:121527

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₃
Molecular Mass
231.24722
Exact Mass
231.08954328
Charge
0
InChI
InChI=1S/C13H13NO3/c1-2-17-13(16)7-12(15)10-8-14-11-6-4-3-5-9(10)11/h3-6,8,14H,2,7H2,1H3
InChIKey
OWQVISRKOOQTHQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CC(=O)c1c[nH]c2c1cccc2
Isomeric Smiles
c1(c[nH]c2c1cccc2)C(=O)CC(=O)OCC
Calculated Properties
JChem
Acid pKa
11.269882
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.024585
LogD (pH = 7.4)
2.0245273
Log P
2.0245857
Molar Refractivity
63.4091
Polarizability
25.56
Polar Surface Area
59.16
Rotatable Bonds
5
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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