Molecule

ID:46806

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₂ClNO₃
Molecular Mass
287.78238
Exact Mass
287.12882125
Charge
0
InChI
InChI=1S/C14H21NO3.ClH/c1-16-13-5-12(6-14(7-13)17-2)10-18-9-11-3-4-15-8-11;/h5-7,11,15H,3-4,8-10H2,1-2H3;1H
InChIKey
NLMZDHHLBQVNCJ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(COCC2CNCC2)cc(c1)OC.Cl
Isomeric Smiles
N1CC(COCc2cc(cc(c2)OC)OC)CC1.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.005451
LogD (pH = 7.4)
-1.8988389
Log P
1.2350271
Molar Refractivity
70.8261
Polarizability
27.89548
Polar Surface Area
39.72
Rotatable Bonds
6
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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