Molecule

ID:84069

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₉NO
Molecular Mass
301.38166
Exact Mass
301.14666423
Charge
0
InChI
InChI=1S/C21H19NO/c1-22(2)20-12-7-16(8-13-20)9-14-21(23)19-11-10-17-5-3-4-6-18(17)15-19/h3-15H,1-2H3
InChIKey
QYPURTOLIAZLRZ-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc(cc1)/C=C/C(=O)c1ccc2c(c1)cccc2)C
Isomeric Smiles
N(c1ccc(cc1)/C=C/C(=O)c1cc2ccccc2cc1)(C)C
Calculated Properties
JChem
Acid pKa
17.289858
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.9198537
LogD (pH = 7.4)
4.9869204
Log P
4.987846
Molar Refractivity
97.7558
Polarizability
37.809784
Polar Surface Area
20.31
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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