Molecule

ID:5362

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₉NO₆S
Molecular Mass
389.42226
Exact Mass
389.09330833
Charge
0
InChI
InChI=1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)
InChIKey
YMPALHOKRBVHOJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)S(=O)(=O)n1cc(c2c1ccc(c2)OC)CCC(=O)O
Isomeric Smiles
C(Cc1cn(c2c1cc(cc2)OC)S(=O)(=O)c1ccc(cc1)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5274184
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.8030565
LogD (pH = 7.4)
-0.59865826
Log P
2.7683563
Molar Refractivity
98.9998
Polarizability
40.333168
Polar Surface Area
94.83
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.42
LOG S
-4.2
Solubility (Water)
2.44e-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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