6-{[(2Z)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-ylidene]amino}hexanoic acid

• ChemBase ID: 199044
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: N1/C(=N\CCCCCC(=O)O)/CCCc2c1cccc2
• Canonical SMILES: OC(=O)CCCCC/N=C\1/CCCc2c(N1)cccc2
• InChI: InChI=1S/C16H22N2O2/c19-16(20)11-2-1-5-12-17-15-10-6-8-13-7-3-4-9-14(13)18-15/h3-4,7,9H,1-2,5-6,8,10-12H2,(H,17,18)(H,19,20)
• InChIKey: ZOQAJOZSAUEUGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(2Z)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-ylidene]amino}hexanoic acid
• IUPAC Traditional name: 6-[(2Z)-1,3,4,5-tetrahydro-1-benzazepin-2-ylideneamino]hexanoic acid

Database IDs

• PubChem SID: 164254954
• PubChem CID: 1604091

CALCULATED PROPERTIES

• Acid pKa: 4.1585317
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4296228
• LogD (pH = 7.4): 1.4278522
• Log P: 1.4399832
• Molar Refractivity: 80.4817 cm^3
• Polarizability: 30.30966 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds