Molecule

ID:5337

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₂N₂O₇S₂
Molecular Mass
454.51718
Exact Mass
454.08684305
Charge
0
InChI
InChI=1S/C19H22N2O7S2/c1-26-15-2-4-16(5-3-15)29(22,23)20-8-10-21(11-9-20)30(24,25)17-6-7-18-19(14-17)28-13-12-27-18/h2-7,14H,8-13H2,1H3
InChIKey
HMGDKYUJSFVHIY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)S(=O)(=O)N1CCN(CC1)S(=O)(=O)c1ccc2c(c1)OCCO2
Isomeric Smiles
COc1ccc(cc1)S(=O)(=O)N1CCN(CC1)S(=O)(=O)c1cc2OCCOc2cc1
Calculated Properties
JChem
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
1.0656688
LogD (pH = 7.4)
1.0656688
Log P
1.0656688
Molar Refractivity
109.5012
Polarizability
44.065125
Polar Surface Area
102.45
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.33
LOG S
-3.45
Solubility (Water)
1.60e-01 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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