Molecule

ID:16531

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₄
Molecular Mass
234.2081
Exact Mass
234.06405681
Charge
0
InChI
InChI=1S/C11H10N2O4/c1-7-12-11(17-13-7)8-4-2-3-5-9(8)16-6-10(14)15/h2-5H,6H2,1H3,(H,14,15)
InChIKey
DDAJFRMJQIHYRE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccccc1c1onc(n1)C
Isomeric Smiles
c1(c2nc(no2)C)c(OCC(=O)O)cccc1
Calculated Properties
JChem
Acid pKa
3.8788934
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.060831312
LogD (pH = 7.4)
-1.5661464
Log P
1.687592
Molar Refractivity
68.9479
Polarizability
22.430634
Polar Surface Area
85.45
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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