Molecule

ID:4737

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₇NO₇
Molecular Mass
417.45228
Exact Mass
417.17875221
Charge
0
InChI
InChI=1S/C22H27NO7/c1-17(24)23-18-6-7-21-22(16-18)30-15-11-26-9-13-28-20-5-3-2-4-19(20)27-12-8-25-10-14-29-21/h2-7,16H,8-15H2,1H3,(H,23,24)
InChIKey
YHKGWOJTUMJPNW-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc2c(c1)OCCOCCOc1c(OCCOCCO2)cccc1
Isomeric Smiles
c1c(cc2c(c1)OCCOCCOc1c(OCCOCCO2)cccc1)NC(=O)C
Calculated Properties
JChem
Acid pKa
14.478656
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
2.116516
LogD (pH = 7.4)
2.116516
Log P
2.116516
Molar Refractivity
110.9808
Polarizability
42.944927
Polar Surface Area
84.48
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.85
LOG S
-4.35
Solubility (Water)
1.88e-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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