Molecule

ID:133155

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₈ClNO₃
Molecular Mass
377.90492
Exact Mass
377.17577144
Charge
0
InChI
InChI=1S/C21H27NO3.ClH/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17;/h3-11,18,22-23H,2,12-16H2,1H3;1H
InChIKey
XWIHRGFIPXWGEF-UHFFFAOYSA-N
Canonic Smiles
CCCNCC(COc1ccccc1C(=O)CCc1ccccc1)O.Cl
Isomeric Smiles
CCCNCC(COc1ccccc1C(=O)CCc1ccccc1)O.Cl
Calculated Properties
JChem
LogD (pH = 7.4)
1.26
LogD (pH = 5.5)
0.34
Log P
3.54
Rotatable Bonds
11
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
9.72
Polar Surface Area
58.56
Polarizability
39.81
Molar Refractivity
100.21
LOG S
-3.92
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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