Molecule

ID:46805

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₆ClNO₃
Molecular Mass
315.83554
Exact Mass
315.16012138
Charge
0
InChI
InChI=1S/C16H25NO3.ClH/c1-18-15-9-13(10-16(11-15)19-2)12-20-8-6-14-5-3-4-7-17-14;/h9-11,14,17H,3-8,12H2,1-2H3;1H
InChIKey
GIBSXVHPKUVAIK-UHFFFAOYSA-N
Canonic Smiles
COc1cc(COCCC2CCCCN2)cc(c1)OC.Cl
Isomeric Smiles
N1C(CCOCc2cc(cc(c2)OC)OC)CCCC1.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0921953
LogD (pH = 7.4)
-0.6352455
Log P
2.1393695
Molar Refractivity
79.9535
Polarizability
31.578653
Polar Surface Area
39.72
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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