Molecule

ID:11209

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂ClNO₄
Molecular Mass
351.82458
Exact Mass
351.12373587
Charge
0
InChI
InChI=1S/C18H21NO4.ClH/c1-3-21-17-8-13(4-6-15(17)20-2)10-19-11-14-5-7-16-18(9-14)23-12-22-16;/h4-9,19H,3,10-12H2,1-2H3;1H
InChIKey
OJVVUABMBVJUEA-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(CNCc2ccc3c(c2)OCO3)ccc1OC.Cl
Isomeric Smiles
c12c(OCO1)ccc(c2)CNCc1cc(c(cc1)OC)OCC.Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.041199777
LogD (pH = 7.4)
1.673655
Log P
2.9207666
Molar Refractivity
87.3605
Polarizability
34.465084
Polar Surface Area
48.95
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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