Molecule

ID:17271

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₄
Molecular Mass
234.2081
Exact Mass
234.06405681
Charge
0
InChI
InChI=1S/C11H10N2O4/c1-16-8-5-3-2-4-7(8)11-13-12-9(17-11)6-10(14)15/h2-5H,6H2,1H3,(H,14,15)
InChIKey
FGRUPOMYGQEIFT-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1c1nnc(o1)CC(=O)O
Isomeric Smiles
c1(c2oc(nn2)CC(=O)O)c(cccc1)OC
Calculated Properties
JChem
Acid pKa
4.1592336
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.52026296
LogD (pH = 7.4)
-2.2236984
Log P
0.8370777
Molar Refractivity
69.3332
Polarizability
22.504852
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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