Molecule

ID:116949

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂O
Molecular Mass
282.38008
Exact Mass
282.17321333
Charge
0
InChI
InChI=1S/C18H22N2O/c1-21-17-9-5-8-16(12-17)18-14-20(11-10-19-18)13-15-6-3-2-4-7-15/h2-9,12,18-19H,10-11,13-14H2,1H3
InChIKey
JHMOTEPUZBNHLR-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)C1NCCN(C1)Cc1ccccc1
Isomeric Smiles
N1(CC(NCC1)c1cc(OC)ccc1)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.12973294
LogD (pH = 7.4)
1.5123899
Log P
3.005283
Molar Refractivity
86.1021
Polarizability
34.016045
Polar Surface Area
24.5
Rotatable Bonds
4
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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