{[4-(carbamoylamino)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]oxy}alumanylidene dihydrate

• ChemBase ID: 110023
• Molecular Formular: C4H9AlN4O5
• Molecular Mass: 220.119598
• Monoisotopic Mass: 220.03883304
• SMILES: O.O.NC(=O)NC1N=C(NC1=O)O[Al]
• Canonical SMILES: [Al]OC1=NC(C(=O)N1)NC(=O)N.O.O
• InChI: InChI=1S/C4H6N4O3.Al.2H2O/c5-3(10)6-1-2(9)8-4(11)7-1;;;/h1H,(H3,5,6,10)(H2,7,8,9,11);;2*1H2/q;+1;;/p-1
• InChIKey: AMZWNNKNOQSBOP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(carbamoylamino)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]oxy}alumanylidene dihydrate
• IUPAC Traditional name: {[4-(carbamoylamino)-5-oxo-1,4-dihydroimidazol-2-yl]oxy}alumanylidene dihydrate
• Synonyms: ALUMINUM DIHYDROXYALLANTOINATE

Database IDs

• CAS Number: 5579-81-7
• PubChem SID: 162095390
• PubChem CID: 18502873

CALCULATED PROPERTIES

• Acid pKa: 11.044075
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.49289387
• LogD (pH = 7.4): 0.4928085
• Log P: 0.4929
• Molar Refractivity: 31.3298 cm^3
• Polarizability: 14.478776 Å^3
• Polar Surface Area: 105.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true