4-aminoheptanoic acid

• ChemBase ID: 180809
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(=O)(CCC(N)CCC)O
• Canonical SMILES: CCCC(CCC(=O)O)N
• InChI: InChI=1S/C7H15NO2/c1-2-3-6(8)4-5-7(9)10/h6H,2-5,8H2,1H3,(H,9,10)
• InChIKey: RTSZVAMHOHOBIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminoheptanoic acid
• IUPAC Traditional name: 4-aminoheptanoic acid

Database IDs

• PubChem SID: 164236719
• PubChem CID: 3437629

CALCULATED PROPERTIES

• Acid pKa: 4.758053
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5597279
• LogD (pH = 7.4): -1.50173
• Log P: -1.5021675
• Molar Refractivity: 39.0016 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds