Molecule
ID:119353
General Information
Molecular Formula
C₂₁H₂₂N₂O₂
Molecular Mass
334.41158
Exact Mass
334.16812795
Charge
0
InChI
InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13?,16-,17?,19-,20-,21+/m0/s1
InChIKey
QMGVPVSNSZLJIA-XSXUJLLKSA-N
Canonic Smiles
O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CCN([C@H]1C4)C3
Isomeric Smiles
[C@]123[C@H]4N(C(=O)C[C@H]5[C@@H]4[C@@H]4C(=CCO5)CN([C@H]1C4)CC3)c1c2cccc1
Calculated Properties
JChem
Acid pKa
17.239744
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-2.3889952
LogD (pH = 7.4)
-0.9426339
Log P
0.92652136
Molar Refractivity
94.5077
Polarizability
36.747986
Polar Surface Area
32.78
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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