2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethanol

• ChemBase ID: 309551
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c12c(OCCNC2)ccc(c1)CO
• Canonical SMILES: OCc1ccc2c(c1)CNCCO2
• InChI: InChI=1S/C10H13NO2/c12-7-8-1-2-10-9(5-8)6-11-3-4-13-10/h1-2,5,11-12H,3-4,6-7H2
• InChIKey: LHGNLBBGAOCRJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethanol
• IUPAC Traditional name: 2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethanol
• Synonyms: 2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethanol

Database IDs

• MDL Number: MFCD15146464

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.511331
• LogD (pH = 7.4): -0.9306389
• Log P: 0.43504867
• Molar Refractivity: 50.6161 cm^3
• Polarizability: 19.774931 Å^3
• Polar Surface Area: 41.49 Å^2