Molecule
ID:124280
General Information
Molecular Formula
C₁₁H₁₀N₂O₄
Molecular Mass
234.2081
Exact Mass
234.06405681
Charge
0
InChI
InChI=1S/C11H10N2O4/c1-17-8-4-2-7(3-5-8)13-10(14)6-9(12-13)11(15)16/h2-6,14H,1H3,(H,15,16)
InChIKey
MFYWQWBGPVYEKU-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)n1nc(cc1O)C(=O)O
Isomeric Smiles
n1c(cc(n1c1ccc(cc1)OC)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1322062
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.63498205
LogD (pH = 7.4)
-2.434251
Log P
1.730552
Molar Refractivity
59.0013
Polarizability
22.913872
Polar Surface Area
84.58
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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