Molecule

ID:33648

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₅
Molecular Mass
263.24602
Exact Mass
263.07937252
Charge
0
InChI
InChI=1S/C13H13NO5/c1-8-11(12(13(15)16)14-19-8)7-18-10-5-3-4-9(6-10)17-2/h3-6H,7H2,1-2H3,(H,15,16)
InChIKey
JKFQDKGIXAAERF-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)OCc1c(C)onc1C(=O)O
Isomeric Smiles
c1(c(c(on1)C)COc1cc(OC)ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8695574
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.35486534
LogD (pH = 7.4)
-1.2391368
Log P
1.9899163
Molar Refractivity
67.0729
Polarizability
25.142134
Polar Surface Area
81.79
Rotatable Bonds
5
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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