15-bromo-5,18-dioxa-1-azapentacyclo[8.6.1.13,6.06,17.011,16]octadeca-10(17),11,13,15-tetraene

• ChemBase ID: 201370
• Molecular Formular: C15H14BrNO2
• Molecular Mass: 320.18116
• Monoisotopic Mass: 319.02079069
• SMILES: c12n3c4c(c2CCCC21OC(C3)CO2)cccc4Br
• Canonical SMILES: Brc1cccc2c1n1CC3COC4(c1c2CCC4)O3
• InChI: InChI=1S/C15H14BrNO2/c16-12-5-1-3-10-11-4-2-6-15-14(11)17(13(10)12)7-9(19-15)8-18-15/h1,3,5,9H,2,4,6-8H2
• InChIKey: ZOWFPMLIIOJIMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-bromo-5,18-dioxa-1-azapentacyclo[8.6.1.1^3,^6.0^6,^1^7.0^1^1,^1^6]octadeca-10(17),11,13,15-tetraene
• IUPAC Traditional name: 15-bromo-5,18-dioxa-1-azapentacyclo[8.6.1.1^3,^6.0^6,^1^7.0^1^1,^1^6]octadeca-10(17),11,13,15-tetraene

Database IDs

• PubChem SID: 164257280
• PubChem CID: 3138842

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7904654
• LogD (pH = 7.4): 3.7904654
• Log P: 3.7904654
• Molar Refractivity: 75.3515 cm^3
• Polarizability: 30.188057 Å^3
• Polar Surface Area: 23.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds