Molecule

ID:4366

General Information
Structure
Molecular Formula
C₂₀H₃₃NO₃
Molecular Mass
335.48092
Exact Mass
335.24604392
Charge
0
InChI
InChI=1S/C20H33NO3/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4/h9-13H,5-8,14-17H2,1-4H3
InChIKey
IQADUMSPOQKAAO-UHFFFAOYSA-N
Canonic Smiles
CCN(CCOCCOC(=O)C(c1ccccc1)(CC)CC)CC
Isomeric Smiles
O(C(=O)C(CC)(CC)c1ccccc1)CCOCCN(CC)CC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.070624
LogD (pH = 7.4)
2.425252
Log P
4.430311
Molar Refractivity
98.972
Polarizability
39.096817
Polar Surface Area
38.77
Rotatable Bonds
13
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.62
LOG S
-4.33
Solubility (Water)
1.58e-02 g/l
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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