Molecule

ID:80892

General Information
Structure
Molecular Formula
C₁₉H₂₁NO
Molecular Mass
279.37614
Exact Mass
279.1623143
Charge
0
InChI
InChI=1S/C19H21NO/c1-12-13(2)15(4)19(16(5)14(12)3)18(21)7-6-17-8-10-20-11-9-17/h6-11H,1-5H3
InChIKey
QPZHCBCJLYPUOO-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(C)c(C)c(c(c1C)C)C)/C=C/c1ccncc1
Isomeric Smiles
n1ccc(cc1)/C=C/C(=O)c1c(c(c(c(c1C)C)C)C)C
Calculated Properties
JChem
Acid pKa
16.99539
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.10018
LogD (pH = 7.4)
5.2375994
Log P
5.23976
Molar Refractivity
89.9261
Polarizability
33.291473
Polar Surface Area
29.96
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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