Molecule

ID:6324

General Information
Structure
Molecular Formula
C₂₁H₂₆Cl₂N₂O₆
Molecular Mass
473.34694
Exact Mass
472.11679192
Charge
0
InChI
InChI=1S/C21H26Cl2N2O6/c22-18-10-15(21-24-5-8-30-21)11-19(23)20(18)29-7-3-1-2-4-17-12-16(25-31-17)13-28-14-27-9-6-26/h10-12,26H,1-9,13-14H2
InChIKey
JLSNWEWWUSOSMP-UHFFFAOYSA-N
Canonic Smiles
OCCOCOCc1noc(c1)CCCCCOc1c(Cl)cc(cc1Cl)C1=NCCO1
Isomeric Smiles
OCCOCOCc1noc(c1)CCCCCOc1c(cc(cc1Cl)C1=NCCO1)Cl
Calculated Properties
JChem
Acid pKa
15.115899
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
3.6638942
LogD (pH = 7.4)
3.664629
Log P
3.6646383
Molar Refractivity
117.2441
Polarizability
45.235054
Polar Surface Area
95.54
Rotatable Bonds
14
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.97
LOG S
-4.2
Solubility (Water)
2.97e-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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