Molecule

ID:2563

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₈N₂O₅S
Molecular Mass
444.54382
Exact Mass
444.17189301
Charge
0
InChI
InChI=1S/C23H28N2O5S/c1-14-17(21(26)18-13-24-25(22(18)27)23(2,3)4)11-12-19(31(6,28)29)20(14)15-7-9-16(30-5)10-8-15/h7-13,27-29H,1-6H3
InChIKey
GXVKJVRSQXCDKX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1c(C)c(ccc1S(O)(O)C)C(=O)c1cnn(c1O)C(C)(C)C
Isomeric Smiles
COc1ccc(cc1)c1c(C)c(ccc1S(C)(O)O)C(=O)c1c(O)n(nc1)C(C)(C)C
Calculated Properties
JChem
Acid pKa
5.897436
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
4.071419
LogD (pH = 7.4)
2.9022717
Log P
4.2144456
Molar Refractivity
133.4643
Polarizability
48.75768
Polar Surface Area
104.81
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.06
LOG S
-5.01
Solubility (Water)
4.36e-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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