Molecule

ID:56235

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇NO₂
Molecular Mass
279.33308
Exact Mass
279.12592879
Charge
0
InChI
InChI=1S/C18H17NO2/c1-20-16-8-7-15(9-17(16)21-2)18(12-19)10-13-5-3-4-6-14(13)11-18/h3-9H,10-11H2,1-2H3
InChIKey
TUZHTKVMYLDQBQ-UHFFFAOYSA-N
Canonic Smiles
N#CC1(Cc2c(C1)cccc2)c1ccc(c(c1)OC)OC
Isomeric Smiles
c1(c(ccc(c1)C1(Cc2c(C1)cccc2)C#N)OC)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.6361005
LogD (pH = 7.4)
3.6361005
Log P
3.6361005
Molar Refractivity
81.6808
Polarizability
31.434265
Polar Surface Area
42.25
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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