Molecule
ID:122123
General Information
Molecular Formula
C₁₂H₁₀N₂O₄
Molecular Mass
246.2188
Exact Mass
246.06405681
Charge
0
InChI
InChI=1S/C12H10N2O4/c1-18-9-4-2-8(3-5-9)14-7-6-10(15)11(13-14)12(16)17/h2-7H,1H3,(H,16,17)
InChIKey
IDQXMDYMPOLSFN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)n1ccc(=O)c(n1)C(=O)O
Isomeric Smiles
n1c(c(=O)ccn1c1ccc(cc1)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.012974
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.25961217
LogD (pH = 7.4)
-1.2819037
Log P
2.1911283
Molar Refractivity
73.706
Polarizability
23.599112
Polar Surface Area
79.2
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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