Molecule

ID:132564

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅NNaO₉S
Molecular Mass
324.26077
Exact Mass
324.03652135
Charge
0
InChI
InChI=1S/C8H15NO9S.Na/c1-4(12)9-5(2-10)7(14)8(6(13)3-11)18-19(15,16)17;/h2,5-8,11,13-14H,3H2,1H3,(H,9,12)(H,15,16,17);
InChIKey
BQOPYORBHBTHSB-UHFFFAOYSA-N
Canonic Smiles
O=CC(C(C(C(CO)O)OS(=O)(=O)O)O)NC(=O)C.[Na]
Isomeric Smiles
CC(=O)NC(C=O)C(C(C(CO)O)OS(=O)(=O)O)O.[Na]
Calculated Properties
JChem
Acid pKa
-1.9207219
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-6.177805
LogD (pH = 7.4)
-6.177863
Log P
-5.564282
Molar Refractivity
58.4387
Polarizability
24.492628
Polar Surface Area
170.46
Rotatable Bonds
8
Lipinski's Rule of Five
true
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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