Molecule

ID:121223

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c1-16-6-5-14-8-10(9-15)12-7-11(17-2)3-4-13(12)14/h3-4,7-9H,5-6H2,1-2H3
InChIKey
RANKINGQXIOYAN-UHFFFAOYSA-N
Canonic Smiles
COCCn1cc(c2c1ccc(c2)OC)C=O
Isomeric Smiles
c1(c2c(n(c1)CCOC)ccc(c2)OC)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8035394
LogD (pH = 7.4)
1.8035394
Log P
1.8035394
Molar Refractivity
66.1319
Polarizability
26.08279
Polar Surface Area
40.46
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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