(4E)-2,7-diaminooct-4-enedioic acid

• ChemBase ID: 219787
• Molecular Formular: C8H14N2O4
• Molecular Mass: 202.20776
• Monoisotopic Mass: 202.09535694
• SMILES: C(=O)(C(N)C/C=C/CC(C(=O)O)N)O
• Canonical SMILES: NC(C(=O)O)C/C=C/CC(C(=O)O)N
• InChI: InChI=1S/C8H14N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h1-2,5-6H,3-4,9-10H2,(H,11,12)(H,13,14)/b2-1+
• InChIKey: BFXNXODAMRCMKX-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-2,7-diaminooct-4-enedioic acid
• IUPAC Traditional name: (4E)-2,7-diaminooct-4-enedioic acid

Database IDs

• PubChem SID: 164275697
• PubChem CID: 5293024

CALCULATED PROPERTIES

• Acid pKa: 1.8683044
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.4627495
• LogD (pH = 7.4): -5.4689903
• Log P: -5.4626255
• Molar Refractivity: 49.357 cm^3
• Polarizability: 19.398851 Å^3
• Polar Surface Area: 126.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds