Molecule

ID:11610

General Information
Structure
Molecular Formula
C₁₇H₂₂ClNO₃
Molecular Mass
323.81448
Exact Mass
323.12882125
Charge
0
InChI
InChI=1S/C17H21NO3.ClH/c1-4-6-15(18-12-14-7-5-10-21-14)13-8-9-16(19-2)17(11-13)20-3;/h4-5,7-11,15,18H,1,6,12H2,2-3H3;1H
InChIKey
ZQGCOLOSCXMYCN-UHFFFAOYSA-N
Canonic Smiles
C=CCC(c1ccc(c(c1)OC)OC)NCc1ccco1.Cl
Isomeric Smiles
c1ccoc1CNC(c1cc(c(cc1)OC)OC)CC=C.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.79118586
LogD (pH = 7.4)
2.5078442
Log P
3.08065
Molar Refractivity
82.8238
Polarizability
32.309128
Polar Surface Area
43.63
Rotatable Bonds
8
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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