1-N',3-N'-dihydroxypropanebis(imidamide)

• ChemBase ID: 85415
• Molecular Formular: C3H8N4O2
• Molecular Mass: 132.12122
• Monoisotopic Mass: 132.06472552
• SMILES: N(=C(\C/C(=N/O)/N)/N)/O
• Canonical SMILES: O/N=C(/C/C(=N/O)/N)\N
• InChI: InChI=1S/C3H8N4O2/c4-2(6-8)1-3(5)7-9/h8-9H,1H2,(H2,4,6)(H2,5,7)
• InChIKey: USZCEMAXQGZEEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N',3-N'-dihydroxypropanebis(imidamide)
• IUPAC Traditional name: 1-N',3-N'-dihydroxypropanebis(imidamide)
• Synonyms: N'~1~,N'~3~-dihydroxypropanediimidamide

Database IDs

• MDL Number: MFCD00085798
• PubChem SID: 162072531
• PubChem CID: 5356146

CALCULATED PROPERTIES

• Acid pKa: 10.2929945
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.9243388
• LogD (pH = 7.4): -1.8140017
• Log P: -1.8117096
• Molar Refractivity: 30.5198 cm^3
• Polarizability: 11.532025 Å^3
• Polar Surface Area: 117.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true