Molecule

ID:131396

General Information
Structure
MolImage
Molecular Formula
C₂₁H₄₂ClNO₄
Molecular Mass
408.01548
Exact Mass
407.28023651
Charge
0
InChI
InChI=1S/C21H41NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4;/h19H,5-18H2,1-4H3;1H
InChIKey
TWGWHMYOGIGWDM-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCCCCC(=O)OC(C[N+](C)(C)C)CC(=O)O.[Cl-]
Isomeric Smiles
CCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]
Calculated Properties
JChem
Acid pKa
4.216764
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8967099
LogD (pH = 7.4)
1.9147065
Log P
1.1444105
Molar Refractivity
117.0376
Polarizability
42.14641
Polar Surface Area
63.6
Rotatable Bonds
18
Lipinski's Rule of Five
true
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
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References
Bioactivity
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