Molecule
ID:120200
General Information
Molecular Formula
C₁₃H₁₄N₂O₅
Molecular Mass
278.26066
Exact Mass
278.09027156
Charge
0
InChI
InChI=1S/C13H14N2O5/c1-7-14-9-5-11(20-3)10(19-2)4-8(9)13(18)15(7)6-12(16)17/h4-5H,6H2,1-3H3,(H,16,17)
InChIKey
DKHNYMMNIPFOIV-UHFFFAOYSA-N
Canonic Smiles
COc1cc2c(cc1OC)nc(n(c2=O)CC(=O)O)C
Isomeric Smiles
n1(c(=O)c2c(nc1C)cc(c(c2)OC)OC)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.1337667
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.385026
LogD (pH = 7.4)
-3.3246217
Log P
-0.35904357
Molar Refractivity
71.2976
Polarizability
26.189213
Polar Surface Area
88.43
Rotatable Bonds
4
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
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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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