Molecule

ID:46804

General Information
Structure
Molecular Formula
C₁₆H₂₆ClNO₃
Molecular Mass
315.83554
Exact Mass
315.16012138
Charge
0
InChI
InChI=1S/C16H25NO3.ClH/c1-18-15-8-14(9-16(10-15)19-2)12-20-7-5-13-4-3-6-17-11-13;/h8-10,13,17H,3-7,11-12H2,1-2H3;1H
InChIKey
DAKVYPKOFWLWJX-UHFFFAOYSA-N
Canonic Smiles
COc1cc(COCCC2CCCNC2)cc(c1)OC.Cl
Isomeric Smiles
N1CC(CCOCc2cc(cc(c2)OC)OC)CCC1.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1517148
LogD (pH = 7.4)
-0.77567184
Log P
2.0826075
Molar Refractivity
80.1269
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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