Molecule

ID:7507

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₂
Molecular Mass
191.22642
Exact Mass
191.09462866
Charge
0
InChI
InChI=1S/C11H13NO2/c1-3-14-11-8-9(6-7-12)4-5-10(11)13-2/h4-5,8H,3,6H2,1-2H3
InChIKey
DULUKHADKMYILX-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(CC#N)ccc1OC
Isomeric Smiles
c1c(c(cc(c1)CC#N)OCC)OC
Calculated Properties
JChem
Acid pKa
13.903007
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7104084
LogD (pH = 7.4)
1.7104082
Log P
1.7104084
Molar Refractivity
54.0199
Polarizability
20.72632
Polar Surface Area
42.25
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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