Molecule

ID:18245

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄
Molecular Mass
251.27838
Exact Mass
251.11575803
Charge
0
InChI
InChI=1S/C13H17NO4/c1-16-12-8-11(14-3-5-18-6-4-14)13(17-2)7-10(12)9-15/h7-9H,3-6H2,1-2H3
InChIKey
GWYSTBODEMJYAO-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C=O)c(cc1N1CCOCC1)OC
Isomeric Smiles
c1(cc(c(cc1OC)C=O)OC)N1CCOCC1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.259949
LogD (pH = 7.4)
1.2599491
Log P
1.2599491
Molar Refractivity
69.0715
Polarizability
25.760624
Polar Surface Area
48.0
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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