Molecule

ID:82112

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₂N₂O₂
Molecular Mass
334.41158
Exact Mass
334.16812795
Charge
0
InChI
InChI=1S/C21H22N2O2/c1-21(2,19-22-17(13-24-19)15-9-5-3-6-10-15)20-23-18(14-25-20)16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3/t17-,18-/m0/s1
InChIKey
JTNVCJCSECAMLD-ROUUACIJSA-N
Canonic Smiles
CC(C1=N[C@@H](CO1)c1ccccc1)(C1=N[C@@H](CO1)c1ccccc1)C
Isomeric Smiles
N1=C(C(C2=N[C@H](c3ccccc3)CO2)(C)C)OC[C@H]1c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.6912336
LogD (pH = 7.4)
4.6916385
Log P
4.6916437
Molar Refractivity
96.6745
Polarizability
37.875736
Polar Surface Area
43.18
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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