Molecule

ID:13435

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₂
Molecular Mass
221.29546
Exact Mass
221.14157885
Charge
0
InChI
InChI=1S/C13H19NO2/c1-3-6-11-7-4-5-8-13(11)16-10-12(15)9-14-2/h3-5,7-8,12,14-15H,1,6,9-10H2,2H3
InChIKey
DTFPUFZXVSZQHE-UHFFFAOYSA-N
Canonic Smiles
CNCC(COc1ccccc1CC=C)O
Isomeric Smiles
OC(COc1c(cccc1)CC=C)CNC
Calculated Properties
JChem
Acid pKa
14.088839
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2524822
LogD (pH = 7.4)
-0.15199575
Log P
1.9194069
Molar Refractivity
65.4954
Polarizability
25.805334
Polar Surface Area
41.49
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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