7-aminobicyclo[2.2.1]heptane-2,7-dicarboxylic acid

• ChemBase ID: 248577
• Molecular Formular: C9H13NO4
• Molecular Mass: 199.20382
• Monoisotopic Mass: 199.0844579
• SMILES: C1(C2C(CC1CC2)C(=O)O)(C(=O)O)N
• Canonical SMILES: OC(=O)C1CC2C(C1CC2)(N)C(=O)O
• InChI: InChI=1S/C9H13NO4/c10-9(8(13)14)4-1-2-6(9)5(3-4)7(11)12/h4-6H,1-3,10H2,(H,11,12)(H,13,14)
• InChIKey: HWVSNQLIQVRAMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-aminobicyclo[2.2.1]heptane-2,7-dicarboxylic acid
• IUPAC Traditional name: 7-aminobicyclo[2.2.1]heptane-2,7-dicarboxylic acid
• Synonyms: 7-aminobicyclo[2.2.1]heptane-2,7-dicarboxylic acid

Database IDs

• PubChem SID: 164304487
• PubChem CID: 44285845

CALCULATED PROPERTIES

• Acid pKa: 1.9359404
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.6042566
• LogD (pH = 7.4): -5.3340883
• Log P: -2.3894427
• Molar Refractivity: 45.8373 cm^3
• Polarizability: 18.535795 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.199

Product Information

• Purity: null%