Molecule

ID:18627

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₄
Molecular Mass
262.26126
Exact Mass
262.09535694
Charge
0
InChI
InChI=1S/C13H14N2O4/c1-18-10-6-3-2-5-9(10)13-14-11(19-15-13)7-4-8-12(16)17/h2-3,5-6H,4,7-8H2,1H3,(H,16,17)
InChIKey
IHBJNJBBDFKJHE-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1c1noc(n1)CCCC(=O)O
Isomeric Smiles
c1(nc(on1)CCCC(=O)O)c1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
4.13759
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.0005813
LogD (pH = 7.4)
-0.7166482
Log P
2.378888
Molar Refractivity
78.4834
Polarizability
26.16137
Polar Surface Area
85.45
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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