Molecule

ID:59004

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₃
Molecular Mass
231.24722
Exact Mass
231.08954328
Charge
0
InChI
InChI=1S/C13H13NO3/c1-3-17-13(16)12-10(7-15)9-6-8(2)4-5-11(9)14-12/h4-7,14H,3H2,1-2H3
InChIKey
DOQMHUCEKZOCLX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]c2c(c1C=O)cc(cc2)C
Isomeric Smiles
c12ccc(cc1c(c([nH]2)C(=O)OCC)C=O)C
Calculated Properties
JChem
Acid pKa
9.18377
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5781386
LogD (pH = 7.4)
2.5720053
Log P
2.5782175
Molar Refractivity
65.4211
Polarizability
25.466791
Polar Surface Area
59.16
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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