Molecule

ID:115245

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₄
Molecular Mass
235.23592
Exact Mass
235.0844579
Charge
0
InChI
InChI=1S/C12H13NO4/c1-15-10-4-3-8(5-12(10)16-2)11-6-9(7-14)13-17-11/h3-6,14H,7H2,1-2H3
InChIKey
OBSAVZSFQYYZOW-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1onc(c1)CO
Isomeric Smiles
c1(cc(no1)CO)c1cc(c(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
13.722313
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.903797
LogD (pH = 7.4)
0.9037971
Log P
0.90379727
Molar Refractivity
61.7338
Polarizability
24.761698
Polar Surface Area
64.72
Rotatable Bonds
4
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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