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(2S,4S)-4-Sulfooxypiperidine-2-Carboxylic Acid

PubChem CID: 10398743

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Compound Synonyms (2S,4S)-4-sulfooxypiperidine-2-carboxylic Acid, CHEMBL509090
Topological Polar Surface Area 121.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 14.0
Isotope Atom Count 0.0
Molecular Complexity 307.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id Q9R1M7
Iupac Name (2S,4S)-4-sulfooxypiperidine-2-carboxylic acid
Prediction Hob 1.0
Xlogp -3.4
Molecular Formula C6H11NO6S
Prediction Swissadme 0.0
Inchi Key QYYTWKBQFWCKMW-WHFBIAKZSA-N
Fcsp3 0.8333333333333334
Logs -0.623
Rotatable Bond Count 3.0
Logd -1.038
Compound Name (2S,4S)-4-Sulfooxypiperidine-2-Carboxylic Acid
Prediction Hob Swissadme 0.0
Exact Mass 225.031
Formal Charge 0.0
Monoisotopic Mass 225.031
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 225.22
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol 1.0847236000000002
Inchi InChI=1S/C6H11NO6S/c8-6(9)5-3-4(1-2-7-5)13-14(10,11)12/h4-5,7H,1-3H2,(H,8,9)(H,10,11,12)/t4-,5-/m0/s1
Smiles C1CN[C@@H](C[C@H]1OS(=O)(=O)O)C(=O)O
Nring 1.0
Defined Bond Stereocenter Count 0.0