Molecule

ID:2067

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₁₉S₃----
Molecular Mass
573.4378
Exact Mass
572.94004027
Charge
-4
InChI
InChI=1S/C12H19NO19S3/c14-3-1-4(10(16)17)30-12(8(3)32-35(25,26)27)31-9-5(2-28-34(22,23)24)29-11(18)6(7(9)15)13-33(19,20)21/h1,3,5-9,11-15,18H,2H2,(H,16,17)(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4/t3-,5+,6+,7+,8-,9+,11+,12+/m1/s1
InChIKey
LRPGJWKAYQRIAQ-XKUCOZAXSA-J
Canonic Smiles
O[C@@H]1C=C(O[C@H]([C@@H]1OS(=O)(=O)[O-])O[C@H]1[C@H](COS(=O)(=O)[O-])O[C@@H]([C@H]([C@@H]1O)NS(=O)(=O)[O-])O)C(=O)[O-]
Isomeric Smiles
O[C@H]1O[C@@H](COS(=O)(=O)[O-])[C@H](O[C@@H]2OC(=C[C@@H](O)[C@H]2OS(=O)(=O)[O-])C(=O)[O-])[C@@H](O)[C@@H]1NS(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-2.5497794
H Acceptors
17
H Donor
4
LogD (pH = 5.5)
-14.071751
LogD (pH = 7.4)
-14.854316
Log P
-9.685865
Molar Refractivity
107.9623
Polarizability
43.020924
Polar Surface Area
330.6
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.17
LOG S
-1.73
Solubility (Water)
1.20e+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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