3-(3-aminopropyl)-4-carboxy-1,2,5-oxadiazol-2-ium-2-olate

• ChemBase ID: 310714
• Molecular Formular: C6H9N3O4
• Molecular Mass: 187.15336
• Monoisotopic Mass: 187.05930578
• SMILES: [n+]1(c(c(no1)C(=O)O)CCCN)[O-]
• Canonical SMILES: [O-][n+]1onc(c1CCCN)C(=O)O
• InChI: InChI=1S/C6H9N3O4/c7-3-1-2-4-5(6(10)11)8-13-9(4)12/h1-3,7H2,(H,10,11)
• InChIKey: ZCXKKBXIVGYOHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-aminopropyl)-4-carboxy-1,2,5-oxadiazol-2-ium-2-olate
• IUPAC Traditional name: 3-(3-aminopropyl)-4-carboxy-1,2,5-oxadiazol-2-ium-2-olate
• Synonyms: 4-(3-aminopropyl)-1,2,5-oxadiazole-3-carboxylic acid 5-oxide

Database IDs

• CAS Number: 352647-66-6
• MDL Number: MFCD00168548

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.091844
• LogD (pH = 7.4): -5.090403
• Log P: -5.089932
• Molar Refractivity: 64.5209 cm^3
• Polarizability: 15.544324 Å^3
• Polar Surface Area: 116.29 Å^2