Molecule

ID:114049

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₄
Molecular Mass
260.24538
Exact Mass
260.07970687
Charge
0
InChI
InChI=1S/C13H12N2O4/c1-15-10(13(16)17)7-9(14-15)8-2-3-11-12(6-8)19-5-4-18-11/h2-3,6-7H,4-5H2,1H3,(H,16,17)
InChIKey
IDQYMGJAVDKVAM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nn1C)c1ccc2c(c1)OCCO2
Isomeric Smiles
c1(n(nc(c1)c1cc2c(OCCO2)cc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2773542
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.6847696
LogD (pH = 7.4)
-1.9070357
Log P
1.5248982
Molar Refractivity
77.8167
Polarizability
26.507183
Polar Surface Area
73.58
Rotatable Bonds
2
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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