Molecule

ID:128807

General Information
Structure
MolImage
Molecular Formula
C₂₃H₄₅NO₄
Molecular Mass
399.6077
Exact Mass
399.33485893
Charge
0
InChI
InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3
InChIKey
XOMRRQXKHMYMOC-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCCCCCCC(=O)OC(C[N+](C)(C)C)CC(=O)[O-]
Isomeric Smiles
[O-]C(=O)CC(OC(=O)CCCCCCCCCCCCCCC)C[N+](C)(C)C
Calculated Properties
JChem
LogD (pH = 7.4)
2.80
LogD (pH = 5.5)
2.79
Log P
2.03
Rotatable Bonds
20
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.22
Polar Surface Area
66.43
Polarizability
50.54
Molar Refractivity
137.08
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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