Molecule

ID:5744

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₂N₂O₉S
Molecular Mass
490.48308
Exact Mass
490.10460129
Charge
0
InChI
InChI=1S/C22H22N2O9S/c1-22(34(31)32,12-33-18(28)9-13-5-6-16(26)17(27)8-13)19(21(29)30)23-20-14(11-25)10-15-4-2-3-7-24(15)20/h2-8,10-11,19,23,26-27H,9,12H2,1H3,(H,29,30)(H,31,32)/t19-,22-/m0/s1
InChIKey
DEOZLEGRVHDNKC-UGKGYDQZSA-N
Canonic Smiles
O=Cc1cc2n(c1N[C@H]([C@@]([S@@](=O)O)(COC(=O)Cc1ccc(c(c1)O)O)C)C(=O)O)cccc2
Isomeric Smiles
O=Cc1cc2ccccn2c1N[C@@H](C(=O)O)[C@]([S@@](=O)O)(C)COC(=O)Cc1cc(c(cc1)O)O
Calculated Properties
JChem
Acid pKa
-0.36713833
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-2.1683495
LogD (pH = 7.4)
-3.659956
Log P
2.0822
Molar Refractivity
121.9286
Polarizability
47.073223
Polar Surface Area
174.87
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.77
LOG S
-2.46
Solubility (Water)
1.71e+00 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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