Molecule

ID:47376

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₂ClNO₃
Molecular Mass
287.78238
Exact Mass
287.12882125
Charge
0
InChI
InChI=1S/C14H21NO3.ClH/c1-16-13-6-11(7-14(8-13)17-2)10-18-12-4-3-5-15-9-12;/h6-8,12,15H,3-5,9-10H2,1-2H3;1H
InChIKey
ROIJRMFXXDTDBL-UHFFFAOYSA-N
Canonic Smiles
COc1cc(COC2CCCNC2)cc(c1)OC.Cl
Isomeric Smiles
N1CC(OCc2cc(cc(c2)OC)OC)CCC1.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5555243
LogD (pH = 7.4)
-0.56673163
Log P
1.6348411
Molar Refractivity
70.4871
Polarizability
27.895477
Polar Surface Area
39.72
Rotatable Bonds
5
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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