4-{[(3-mercurio-2-methoxypropyl)carbamoyl]amino}-4-oxobutanoic acid hydrate

• ChemBase ID: 128261
• Molecular Formular: C9H17HgN2O6
• Molecular Mass: 449.83108
• Monoisotopic Mass: 451.07930427
• SMILES: COC(CNC(=O)NC(=O)CCC(=O)O)C[Hg].O
• Canonical SMILES: COC(CNC(=O)NC(=O)CCC(=O)O)C[Hg].O
• InChI: InChI=1S/C9H15N2O5.Hg.H2O/c1-6(16-2)5-10-9(15)11-7(12)3-4-8(13)14;;/h6H,1,3-5H2,2H3,(H,13,14)(H2,10,11,12,15);;1H2
• InChIKey: HXYLKKGRIDSMFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3-mercurio-2-methoxypropyl)carbamoyl]amino}-4-oxobutanoic acid hydrate
• IUPAC Traditional name: 4-{[(3-mercurio-2-methoxypropyl)carbamoyl]amino}-4-oxobutanoic acid hydrate
• Synonyms: Meralluride

Database IDs

• CAS Number: 140-20-5
• PubChem SID: 162222570
• PubChem CID: 25199624; 101626
• Wikipedia Title: Meralluride

CALCULATED PROPERTIES

• Acid pKa: 3.86125
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9475927
• LogD (pH = 7.4): -4.6060925
• Log P: -1.3029
• Molar Refractivity: 52.9955 cm^3
• Polarizability: 28.367907 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true