Molecule

ID:57549

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₄
Molecular Mass
260.24538
Exact Mass
260.07970687
Charge
0
InChI
InChI=1S/C13H12N2O4/c1-8-3-4-10(18-2)11(5-8)19-12-7-14-9(6-15-12)13(16)17/h3-7H,1-2H3,(H,16,17)
InChIKey
FNZFLSZOHLIONT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Oc1cnc(cn1)C(=O)O)C
Isomeric Smiles
c1(ncc(nc1)Oc1c(ccc(c1)C)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5715168
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.10877992
LogD (pH = 7.4)
-1.3210166
Log P
2.031829
Molar Refractivity
66.6871
Polarizability
25.544521
Polar Surface Area
81.54
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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