Molecule

ID:133447

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉NNaO₁₉S₃
Molecular Mass
600.45933
Exact Mass
599.96110967
Charge
0
InChI
InChI=1S/C12H19NO19S3.Na/c14-2-4(13-33(20,21)22)8(17)9(6(16)3-29-34(23,24)25)31-12-10(32-35(26,27)28)5(15)1-7(30-12)11(18)19;/h1-2,4-6,8-10,12-13,15-17H,3H2,(H,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28);
InChIKey
NQBRSLPUXDFPBG-UHFFFAOYSA-N
Canonic Smiles
O=CC(C(C(C(COS(=O)(=O)O)O)OC1OC(=CC(C1OS(=O)(=O)O)O)C(=O)O)O)NS(=O)(=O)O.[Na]
Isomeric Smiles
C1=C(OC(C(C1O)OS(=O)(=O)O)OC(C(COS(=O)(=O)O)O)C(C(C=O)NS(=O)(=O)O)O)C(=O)O.[Na]
Calculated Properties
JChem
Acid pKa
-2.5311334
H Acceptors
17
H Donor
8
LogD (pH = 5.5)
-14.669823
LogD (pH = 7.4)
-15.47774
Log P
-10.28947
Molar Refractivity
101.9125
Polarizability
43.7455
Polar Surface Area
327.12
Rotatable Bonds
13
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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