Molecule

ID:4884

General Information
Structure
Molecular Formula
C₂₂H₂₂N₂O₅S
Molecular Mass
426.48548
Exact Mass
426.12494281
Charge
0
InChI
InChI=1S/C22H22N2O5S/c1-3-4-11-29-17-6-8-18(9-7-17)30(27,28)24-21(22(25)26)13-16-14-23-20-10-5-15(2)12-19(16)20/h5-10,12,14,21,23-24H,11,13H2,1-2H3,(H,25,26)/t21-/m1/s1
InChIKey
SFVPXERGVLDWIS-OAQYLSRUSA-N
Canonic Smiles
CC#CCOc1ccc(cc1)S(=O)(=O)N[C@@H](C(=O)O)Cc1c[nH]c2c1cc(C)cc2
Isomeric Smiles
c1c2c(cc(c1)C)c(c[nH]2)C[C@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)OCC#CC
Calculated Properties
JChem
Acid pKa
3.2690468
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.8128592
LogD (pH = 7.4)
0.5922105
Log P
4.0250516
Molar Refractivity
113.982
Polarizability
45.139484
Polar Surface Area
108.49
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.77
LOG S
-5.27
Solubility (Water)
2.29e-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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