Molecule

ID:31496

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₄
Molecular Mass
262.26126
Exact Mass
262.09535694
Charge
0
InChI
InChI=1S/C13H14N2O4/c1-7-11(14-15-12(7)13(16)17)9-6-8(18-2)4-5-10(9)19-3/h4-6H,1-3H3,(H,14,15)(H,16,17)
InChIKey
DXQQSASFGGRVIO-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1c1n[nH]c(c1C)C(=O)O)OC
Isomeric Smiles
c1(c(c(n[nH]1)c1c(ccc(c1)OC)OC)C)C(=O)O
Calculated Properties
Provided by Enamine
CLogP
1.68
H Donor
2
Polar Surface Area
84.44
Rotatable Bonds
4
JChem
Log P
2.09
LogD (pH = 7.4)
-1.33
LogD (pH = 5.5)
-0.06
Rotatable Bonds
4
H Donor
2
H Acceptors
5
Polar Surface Area
84.44
Molar Refractivity
69
Polarizability
26.57
Acid pKa
3.34
Lipinski's Rule of Five
true
LOG S
-3.01
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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