Molecule

ID:1273

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₇NO₃
Molecular Mass
353.45468
Exact Mass
353.19909373
Charge
0
InChI
InChI=1S/C22H27NO3/c1-2-26-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3
InChIKey
LQGIXNQCOXNCRP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(c1ccccc1)(c1ccccc1)CCN1CCOCC1
Isomeric Smiles
O1CCN(CCC(c2ccccc2)(c2ccccc2)C(=O)OCC)CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4458315
LogD (pH = 7.4)
3.7290084
Log P
3.844637
Molar Refractivity
103.2643
Polarizability
40.59616
Polar Surface Area
38.77
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.76
LOG S
-4.36
Solubility (Water)
1.54e-02 g/l
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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