Molecule

ID:33805

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₄
Molecular Mass
276.28784
Exact Mass
276.111007
Charge
0
InChI
InChI=1S/C14H16N2O4/c1-3-19-12-6-5-9(7-13(12)20-4-2)10-8-11(14(17)18)16-15-10/h5-8H,3-4H2,1-2H3,(H,15,16)(H,17,18)
InChIKey
NTHFVQZLCRNEFC-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(ccc1OCC)c1[nH]nc(c1)C(=O)O
Isomeric Smiles
c1(n[nH]c(c1)c1cc(c(cc1)OCC)OCC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1671271
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.023007868
LogD (pH = 7.4)
-1.1648866
Log P
2.286363
Molar Refractivity
74.0669
Polarizability
29.140402
Polar Surface Area
84.44
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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