Molecule

ID:133606

General Information
Structure
MolImage
Molecular Formula
C₁₈H₄₀ClNO₃
Molecular Mass
353.9681
Exact Mass
353.26967183
Charge
0
InChI
InChI=1S/C18H39NO3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20;/h16-18,20-22H,2-15,19H2,1H3;1H/t16-,17+,18-;/m0./s1
InChIKey
GDKAAHDFPOWGQE-RXQQAGQTSA-N
Canonic Smiles
CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O.Cl
Isomeric Smiles
CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O.Cl
Calculated Properties
JChem
Acid pKa
13.447719
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
0.81708914
LogD (pH = 7.4)
2.1886828
Log P
3.6976907
Molar Refractivity
92.2909
Polarizability
37.26658
Polar Surface Area
86.71
Rotatable Bonds
16
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
References
Bioactivity
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