Molecule

ID:53562

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₂N₂O
Molecular Mass
234.33728
Exact Mass
234.17321333
Charge
0
InChI
InChI=1S/C14H22N2O/c1-12-3-2-4-13(9-12)11-16-7-6-15-10-14(16)5-8-17/h2-4,9,14-15,17H,5-8,10-11H2,1H3
InChIKey
SCCKKYWEEXYIIU-UHFFFAOYSA-N
Canonic Smiles
OCCC1CNCCN1Cc1cccc(c1)C
Isomeric Smiles
N1(Cc2cc(ccc2)C)C(CCO)CNCC1
Calculated Properties
JChem
Acid pKa
15.921757
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.9834032
LogD (pH = 7.4)
-0.5352014
Log P
1.3217604
Molar Refractivity
71.2252
Polarizability
27.942907
Polar Surface Area
35.5
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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