Molecule

ID:57821

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₄
Molecular Mass
259.25732
Exact Mass
259.0844579
Charge
0
InChI
InChI=1S/C14H13NO4/c1-2-19-14(18)13(17)7-12(16)10-8-15-11-6-4-3-5-9(10)11/h3-6,8,15H,2,7H2,1H3
InChIKey
KHBIPUCDJHOGEE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)CC(=O)c1c[nH]c2c1cccc2
Isomeric Smiles
[nH]1cc(c2c1cccc2)C(=O)CC(=O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
9.826529
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5471184
LogD (pH = 7.4)
2.5455165
Log P
2.5471387
Molar Refractivity
68.7551
Polarizability
27.477009
Polar Surface Area
76.23
Rotatable Bonds
6
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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