Molecule

ID:13449

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₄
Molecular Mass
235.23592
Exact Mass
235.0844579
Charge
0
InChI
InChI=1S/C12H13NO4/c1-17-10-5-3-2-4-9(10)13-7-8(12(15)16)6-11(13)14/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKey
BQQBMILQUDEPIK-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1N1CC(CC1=O)C(=O)O
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)O)c1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
3.9075797
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0753845
LogD (pH = 7.4)
-2.686653
Log P
0.5230059
Molar Refractivity
59.4813
Polarizability
23.095644
Polar Surface Area
66.84
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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