Molecule

ID:4642

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₁NO₇S
Molecular Mass
407.43754
Exact Mass
407.10387302
Charge
0
InChI
InChI=1S/C19H21NO7S/c1-26-17(21)19(18(22)27-2,12-14-6-4-3-5-7-14)13-15-8-10-16(11-9-15)20-28(23,24)25/h3-11,20H,12-13H2,1-2H3,(H,23,24,25)
InChIKey
SUACYXRSGYYBGT-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(C(=O)OC)(Cc1ccccc1)Cc1ccc(cc1)NS(=O)(=O)O
Isomeric Smiles
O=S(=O)(O)Nc1ccc(cc1)CC(C(=O)OC)(C(=O)OC)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
-1.3668295
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.33199263
LogD (pH = 7.4)
0.3319788
Log P
2.7083774
Molar Refractivity
100.916
Polarizability
40.34872
Polar Surface Area
119.0
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.37
LOG S
-4.79
Solubility (Water)
6.57e-03 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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