Molecule

ID:47377

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₂ClNO₃
Molecular Mass
287.78238
Exact Mass
287.12882125
Charge
0
InChI
InChI=1S/C14H21NO3.ClH/c1-16-13-7-11(8-14(9-13)17-2)10-18-12-3-5-15-6-4-12;/h7-9,12,15H,3-6,10H2,1-2H3;1H
InChIKey
HVJBDBFHZLPLPB-UHFFFAOYSA-N
Canonic Smiles
COc1cc(COC2CCNCC2)cc(c1)OC.Cl
Isomeric Smiles
N1CCC(OCc2cc(cc(c2)OC)OC)CC1.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.0424957
LogD (pH = 7.4)
-1.3540726
Log P
1.1774383
Molar Refractivity
70.7079
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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