Molecule

ID:9909

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅NO₂
Molecular Mass
253.2958
Exact Mass
253.11027873
Charge
0
InChI
InChI=1S/C16H15NO2/c1-18-16-11-13(9-10-17)7-8-15(16)19-12-14-5-3-2-4-6-14/h2-8,11H,9,12H2,1H3
InChIKey
KSOYPRFHKIOHMY-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(c(c1)OC)OCc1ccccc1
Isomeric Smiles
c1(c(ccc(c1)CC#N)OCc1ccccc1)OC
Calculated Properties
JChem
Acid pKa
13.897857
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.0780735
LogD (pH = 7.4)
3.0780735
Log P
3.0780735
Molar Refractivity
73.8839
Polarizability
28.479155
Polar Surface Area
42.25
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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