2-(4-amino-3-fluorophenyl)-2-(azocan-1-yl)acetic acid

• ChemBase ID: 556875
• Molecular Formular: C15H21FN2O2
• Molecular Mass: 280.3378432
• Monoisotopic Mass: 280.15870614
• SMILES: c1(C(N2CCCCCCC2)C(=O)O)cc(c(cc1)N)F
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)F)N)N1CCCCCCC1
• InChI: InChI=1S/C15H21FN2O2/c16-12-10-11(6-7-13(12)17)14(15(19)20)18-8-4-2-1-3-5-9-18/h6-7,10,14H,1-5,8-9,17H2,(H,19,20)
• InChIKey: YHVCVRVOJJYWHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-3-fluorophenyl)-2-(azocan-1-yl)acetic acid
• IUPAC Traditional name: (4-amino-3-fluorophenyl)(azocan-1-yl)acetic acid
• Synonyms: (4-amino-3-fluorophenyl)(azocan-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.07378446
• Log P: -0.072417445
• Molar Refractivity: 76.6914 cm^3
• Polarizability: 29.027039 Å^3
• Acid pKa: 0.9296667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.07255551
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• Log P: 2.79
• LOG S: -5.7
• H Acceptors: 3
• H Donor: 2
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 3