Molecule

ID:12957

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)8-14-7-10(9-15)11-5-3-4-6-12(11)14/h3-7,9H,2,8H2,1H3
InChIKey
YBKKLZGZHIBOBZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cn1cc(c2c1cccc2)C=O
Isomeric Smiles
c12c(n(cc1C=O)CC(=O)OCC)cccc2
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9888716
LogD (pH = 7.4)
1.9888716
Log P
1.9888716
Molar Refractivity
64.2275
Polarizability
25.559256
Polar Surface Area
48.3
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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