1-(6-hydroxy-1,4-diazepan-1-yl)ethan-1-one

• ChemBase ID: 310177
• Molecular Formular: C7H14N2O2
• Molecular Mass: 158.19826
• Monoisotopic Mass: 158.1055277
• SMILES: N1(C(=O)C)CC(O)CNCC1
• Canonical SMILES: OC1CNCCN(C1)C(=O)C
• InChI: InChI=1S/C7H14N2O2/c1-6(10)9-3-2-8-4-7(11)5-9/h7-8,11H,2-5H2,1H3
• InChIKey: METAMLGGNJXEMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-hydroxy-1,4-diazepan-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-hydroxy-1,4-diazepan-1-yl)ethanone
• Synonyms: 1-acetyl-1,4-diazepan-6-ol

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.19463
• LogD (pH = 7.4): -2.461108
• Log P: -1.7491995
• Molar Refractivity: 40.9772 cm^3
• Polarizability: 16.280312 Å^3
• Polar Surface Area: 52.57 Å^2