Molecule
ID:56016
General Information
Molecular Formula
C₁₁H₁₃NO₅
Molecular Mass
239.22462
Exact Mass
239.07937252
Charge
0
InChI
InChI=1S/C11H13NO5/c1-14-8-5-4-17-11(13)6(5)7(12)9(15-2)10(8)16-3/h4,12H2,1-3H3
InChIKey
WZNDAKTYNNRHKN-UHFFFAOYSA-N
Canonic Smiles
COc1c(OC)c(N)c2c(c1OC)COC2=O
Isomeric Smiles
c12c(c(c(c(c1N)OC)OC)OC)COC2=O
Calculated Properties
JChem
Acid pKa
15.575391
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.8755878
LogD (pH = 7.4)
0.876005
Log P
0.87601036
Molar Refractivity
60.7279
Polarizability
22.81558
Polar Surface Area
80.01
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
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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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