Molecule

ID:60165

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇NO₂
Molecular Mass
243.30098
Exact Mass
243.12592879
Charge
0
InChI
InChI=1S/C15H17NO2/c17-15-6-5-12-3-1-2-4-13(12)14(15)11-16-7-9-18-10-8-16/h1-6,17H,7-11H2
InChIKey
VNKDDFRRCCZWOU-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1CN1CCOCC1)cccc2
Isomeric Smiles
c1ccc2c(c1)c(c(cc2)O)CN1CCOCC1
Calculated Properties
JChem
Acid pKa
8.728162
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.014405383
LogD (pH = 7.4)
1.6745888
Log P
1.9350193
Molar Refractivity
72.1063
Polarizability
29.170628
Polar Surface Area
32.7
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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