Molecule

ID:107218

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅NO₅S
Molecular Mass
249.2841
Exact Mass
249.06709359
Charge
0
InChI
InChI=1S/C9H13NO.H2O4S/c1-7(10)9(11)8-5-3-2-4-6-8;1-5(2,3)4/h2-7,9,11H,10H2,1H3;(H2,1,2,3,4)/t7-,9-;/m0./s1
InChIKey
KBFCMYRZYQVWBJ-KUSKTZOESA-N
Canonic Smiles
OS(=O)(=O)O.O[C@H](c1ccccc1)[C@@H](N)C
Isomeric Smiles
OS(=O)(=O)O.C[C@H](N)[C@H](O)c1ccccc1
Calculated Properties
JChem
Acid pKa
13.896164
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.0889428
LogD (pH = 7.4)
-1.0537072
Log P
0.8852543
Molar Refractivity
44.9127
Polarizability
18.00672
Polar Surface Area
46.25
Rotatable Bonds
2
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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