Molecule

ID:16864

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₃
Molecular Mass
221.2524
Exact Mass
221.10519335
Charge
0
InChI
InChI=1S/C12H15NO3/c1-15-12-8-11(3-2-10(12)9-14)13-4-6-16-7-5-13/h2-3,8-9H,4-7H2,1H3
InChIKey
VIQGJSGNDLYGNS-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1C=O)N1CCOCC1
Isomeric Smiles
c1(N2CCOCC2)cc(c(cc1)C=O)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.4176202
LogD (pH = 7.4)
1.4176203
Log P
1.4176203
Molar Refractivity
62.6083
Polarizability
23.221523
Polar Surface Area
38.77
Rotatable Bonds
3
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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