4-(azepan-1-ylmethyl)-6-hydroxy-2H-chromen-2-one

• ChemBase ID: 223335
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)O)CN1CCCCCC1
• Canonical SMILES: Oc1ccc2c(c1)c(CN1CCCCCC1)cc(=O)o2
• InChI: InChI=1S/C16H19NO3/c18-13-5-6-15-14(10-13)12(9-16(19)20-15)11-17-7-3-1-2-4-8-17/h5-6,9-10,18H,1-4,7-8,11H2
• InChIKey: SUQXKKAJNUDGJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-ylmethyl)-6-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 4-(azepan-1-ylmethyl)-6-hydroxychromen-2-one

Database IDs

• PubChem SID: 164279245
• PubChem CID: 7198701

CALCULATED PROPERTIES

• Acid pKa: 9.395074
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16495699
• LogD (pH = 7.4): 1.6037196
• Log P: 2.2747238
• Molar Refractivity: 78.056 cm^3
• Polarizability: 29.987242 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds