Molecule

ID:84020

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₅
Molecular Mass
261.23014
Exact Mass
261.06372246
Charge
0
InChI
InChI=1S/C13H11NO5/c1-2-19-12-9(10(15)11(12)16)14-8-5-3-7(4-6-8)13(17)18/h3-6,14H,2H2,1H3,(H,17,18)
InChIKey
AEGBMTWMWGFBOA-UHFFFAOYSA-N
Canonic Smiles
CCOC1=C(C(=O)C1=O)Nc1ccc(cc1)C(=O)O
Isomeric Smiles
N(C1=C(OCC)C(=O)C1=O)c1ccc(cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.6308537
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.40222394
LogD (pH = 7.4)
-1.3750079
Log P
1.3254814
Molar Refractivity
69.5417
Polarizability
24.80403
Polar Surface Area
92.7
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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