Molecule

ID:114083

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₄
Molecular Mass
262.26126
Exact Mass
262.09535694
Charge
0
InChI
InChI=1S/C13H14N2O4/c1-15-10(13(16)17)7-9(14-15)8-4-5-11(18-2)12(6-8)19-3/h4-7H,1-3H3,(H,16,17)
InChIKey
OTYUTHSFDOYVCU-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1nn(c(c1)C(=O)O)C
Isomeric Smiles
c1(n(nc(c1)c1cc(c(cc1)OC)OC)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2773762
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.51324356
LogD (pH = 7.4)
-1.7355106
Log P
1.696423
Molar Refractivity
79.7857
Polarizability
27.227837
Polar Surface Area
73.58
Rotatable Bonds
4
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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