Molecule

ID:34026

General Information
Structure
Molecular Formula
C₁₉H₂₂N₂O₂
Molecular Mass
310.39018
Exact Mass
310.16812795
Charge
0
InChI
InChI=1S/C19H22N2O2/c1-22-16-5-3-14(4-6-16)12-20-10-9-15-13-21-19-8-7-17(23-2)11-18(15)19/h3-8,11,13,20-21H,9-10,12H2,1-2H3
InChIKey
XOPDXWXKMSAABA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CNCCc1c[nH]c2c1cc(OC)cc2
Isomeric Smiles
[nH]1cc(c2c1ccc(c2)OC)CCNCc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
17.443869
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.11105924
LogD (pH = 7.4)
0.8405628
Log P
3.3281484
Molar Refractivity
92.6865
Polarizability
37.18232
Polar Surface Area
46.28
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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