Molecule

ID:119635

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀NNaO₅S
Molecular Mass
255.22347
Exact Mass
255.01773771
Charge
0
InChI
InChI=1S/C8H11NO5S.Na/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14;/h5-6H,3H2,1-2H3,(H,11,12);/q;+1/p-1/t5?,6-;/m0./s1
InChIKey
NKZMPZCWBSWAOX-PQAGPIFVSA-M
Canonic Smiles
[O-]C(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C.[Na+]
Isomeric Smiles
S1(=O)(=O)C([C@@H](N2C1CC2=O)C(=O)[O-])(C)C.[Na+]
Calculated Properties
JChem
Acid pKa
3.0900245
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-3.271277
LogD (pH = 7.4)
-4.3542833
Log P
-0.8914056
Molar Refractivity
59.0516
Polarizability
20.060627
Polar Surface Area
94.58
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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