Molecule

ID:5187

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂O₂
Molecular Mass
298.37948
Exact Mass
298.16812795
Charge
0
InChI
InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3/t13-/m0/s1
InChIKey
BQXQGZPYHWWCEB-ZDUSSCGKSA-N
Canonic Smiles
O[C@H](COc1cccc2c1c1ccccc1[nH]2)CNC(C)C
Isomeric Smiles
O[C@@H](CNC(C)C)COc1cccc2c1c1c([nH]2)cccc1
Calculated Properties
JChem
Acid pKa
14.030473
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.48137268
LogD (pH = 7.4)
0.48662052
Log P
2.711859
Molar Refractivity
87.7897
Polarizability
37.008545
Polar Surface Area
57.28
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.12
LOG S
-3.98
Solubility (Water)
3.10e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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