({[(diaminomethylidene)amino]amino}(3,4,5-trimethoxyphenyl)methyl)phosphinic acid

• ChemBase ID: 84958
• Molecular Formular: C11H19N4O5P
• Molecular Mass: 318.266121
• Monoisotopic Mass: 318.10930636
• SMILES: P(=O)(C(c1cc(c(c(c1)OC)OC)OC)NN=C(N)N)O
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(P(=O)O)NN=C(N)N
• InChI: InChI=1S/C11H19N4O5P/c1-18-7-4-6(5-8(19-2)9(7)20-3)10(21(16)17)14-15-11(12)13/h4-5,10,14,21H,1-3H3,(H,16,17)(H4,12,13,15)
• InChIKey: NCDGIKGWTVUBED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[(diaminomethylidene)amino]amino}(3,4,5-trimethoxyphenyl)methyl)phosphinic acid
• IUPAC Traditional name: {[(diaminomethylidene)amino]amino}(3,4,5-trimethoxyphenyl)methylphosphinic acid
• Synonyms: [2-(diaminomethylidene)hydrazino](3,4,5-trimethoxyphenyl)methylphosphinic acid

Database IDs

• MDL Number: MFCD00220294
• PubChem SID: 162072074
• PubChem CID: 6365077

CALCULATED PROPERTIES

• Acid pKa: 1.6604091
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -0.78884226
• LogD (pH = 7.4): -0.78922874
• Log P: -0.788812
• Molar Refractivity: 86.8239 cm^3
• Polarizability: 29.881464 Å^3
• Polar Surface Area: 141.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true