Molecule

ID:129482

General Information
Structure
Molecular Formula
C₁₀H₁₆KNO₉S₂
Molecular Mass
397.46364
Exact Mass
396.99035478
Charge
0
InChI
InChI=1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/q;+1/p-1
InChIKey
QKFAFSGJTMHRRY-UHFFFAOYSA-M
Canonic Smiles
C=CC/C(=N\OS(=O)(=O)[O-])/SC1OC(CO)C(C(C1O)O)O.[K+]
Isomeric Smiles
C=CC/C(=N\OS(=O)(=O)[O-])/SC1C(C(C(C(O1)CO)O)O)O.[K+]
Calculated Properties
JChem
Acid pKa
-3.6183476
H Acceptors
9
H Donor
4
LogD (pH = 5.5)
-3.8938658
LogD (pH = 7.4)
-3.893876
Log P
-3.2342296
Molar Refractivity
73.5754
Polarizability
30.810299
Polar Surface Area
168.94
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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