Molecule

ID:4351

General Information
Structure
Molecular Formula
C₁₇H₂₃NO₁₁S
Molecular Mass
449.42962
Exact Mass
449.09918156
Charge
0
InChI
InChI=1S/C17H23NO11S/c19-9-5-27-17(15(24)11(9)20)30-6-10-12(21)13(22)14(23)16(29-10)28-8-3-1-7(2-4-8)18(25)26/h1-4,9-17,19-24H,5-6H2/t9-,10-,11+,12-,13+,14-,15-,16-,17-/m1/s1
InChIKey
HQYVHBCTLFPWRQ-ZMFOIVQCSA-N
Canonic Smiles
O[C@@H]1[C@@H](CS[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)Oc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
O[C@@H]1CO[C@H](SC[C@H]2O[C@@H](Oc3ccc(cc3)[N+](=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
12.044815
H Acceptors
11
H Donor
6
LogD (pH = 5.5)
-1.3475984
LogD (pH = 7.4)
-1.3476082
Log P
-1.3475983
Molar Refractivity
100.2822
Polarizability
40.241524
Polar Surface Area
194.89
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.85
LOG S
-1.51
Solubility (Water)
1.40e+01 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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