2,8-diaminononanedioic acid

• ChemBase ID: 190159
• Molecular Formular: C9H18N2O4
• Molecular Mass: 218.25022
• Monoisotopic Mass: 218.12665707
• SMILES: C(=O)(C(N)CCCCCC(C(=O)O)N)O
• Canonical SMILES: NC(C(=O)O)CCCCCC(C(=O)O)N
• InChI: InChI=1S/C9H18N2O4/c10-6(8(12)13)4-2-1-3-5-7(11)9(14)15/h6-7H,1-5,10-11H2,(H,12,13)(H,14,15)
• InChIKey: CZBYDJTWLGVCEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-diaminononanedioic acid
• IUPAC Traditional name: 2,8-diaminononanedioic acid

Database IDs

• PubChem SID: 164246069
• PubChem CID: 280969

CALCULATED PROPERTIES

• Acid pKa: 1.9295201
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.6562
• LogD (pH = 7.4): -4.6616354
• Log P: -4.6559496
• Molar Refractivity: 52.8414 cm^3
• Polarizability: 21.472143 Å^3
• Polar Surface Area: 126.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds