Molecule

ID:62000

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₃
Molecular Mass
231.24722
Exact Mass
231.08954328
Charge
0
InChI
InChI=1S/C13H13NO3/c1-17-13(16)7-10(15)6-9-8-14-12-5-3-2-4-11(9)12/h2-5,8,14H,6-7H2,1H3
InChIKey
YLOGQXYEKGJCPI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)Cc1c[nH]c2c1cccc2
Isomeric Smiles
c1(c[nH]c2c1cccc2)CC(=O)CC(=O)OC
Calculated Properties
JChem
Acid pKa
11.170635
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3108366
LogD (pH = 7.4)
2.3107638
Log P
2.0775042
Molar Refractivity
63.1164
Polarizability
25.569891
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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