Molecule

ID:70065

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅NO₂
Molecular Mass
253.2958
Exact Mass
253.11027873
Charge
0
InChI
InChI=1S/C16H15NO2/c1-19-15(18)12-17-16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3
InChIKey
PQTOLHHWLUCKSB-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C/N=C(\c1ccccc1)/c1ccccc1
Isomeric Smiles
C(=O)(C/N=C(\c1ccccc1)/c1ccccc1)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2877398
LogD (pH = 7.4)
3.2927496
Log P
3.2928138
Molar Refractivity
74.441
Polarizability
28.764683
Polar Surface Area
38.66
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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