Molecule

ID:73598

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₅
Molecular Mass
278.26066
Exact Mass
278.09027156
Charge
0
InChI
InChI=1S/C13H14N2O5/c1-18-10-4-7(5-11(19-2)12(10)20-3)8-6-9(13(16)17)15-14-8/h4-5H,6H2,1-3H3,(H,16,17)
InChIKey
RVSUUZNWKCWBSV-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)C1=NN=C(C1)C(=O)O
Isomeric Smiles
N1=C(c2cc(c(c(c2)OC)OC)OC)CC(=N1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9101734
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-1.2356125
LogD (pH = 7.4)
-2.1762424
Log P
1.3080896
Molar Refractivity
70.0547
Polarizability
26.58385
Polar Surface Area
89.71
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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