2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetic acid

• ChemBase ID: 310530
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: N1(Cc2c(OCC1)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C11H13NO3/c13-11(14)8-12-5-6-15-10-4-2-1-3-9(10)7-12/h1-4H,5-8H2,(H,13,14)
• InChIKey: SNAFLYHOBPJYQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetic acid
• IUPAC Traditional name: 3,5-dihydro-2H-1,4-benzoxazepin-4-ylacetic acid
• Synonyms: 2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetic acid

Database IDs

• CAS Number: 933740-38-6
• MDL Number: MFCD09055406

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6596338
• LogD (pH = 7.4): -1.6894399
• Log P: -1.6594156
• Molar Refractivity: 55.1795 cm^3
• Polarizability: 21.530586 Å^3
• Polar Surface Area: 49.77 Å^2