12-bromo-10-hydroxy-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one

• ChemBase ID: 186846
• Molecular Formular: C14H6BrNO3
• Molecular Mass: 316.10634
• Monoisotopic Mass: 314.95310506
• SMILES: c12c3C(=O)c4c(c1onc2c(cc3O)Br)cccc4
• Canonical SMILES: Oc1cc(Br)c2c3c1C(=O)c1ccccc1c3on2
• InChI: InChI=1S/C14H6BrNO3/c15-8-5-9(17)10-11-12(8)16-19-14(11)7-4-2-1-3-6(7)13(10)18/h1-5,17H
• InChIKey: YSUPUSOINSMHJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-bromo-10-hydroxy-15-oxa-14-azatetracyclo[7.6.1.0^2,^7.0^1^3,^1^6]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one
• IUPAC Traditional name: 12-bromo-10-hydroxy-15-oxa-14-azatetracyclo[7.6.1.0^2,^7.0^1^3,^1^6]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one

Database IDs

• PubChem SID: 164242756
• PubChem CID: 774974

CALCULATED PROPERTIES

• Acid pKa: 8.83414
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8814397
• LogD (pH = 7.4): 3.8660753
• Log P: 3.8816392
• Molar Refractivity: 72.7131 cm^3
• Polarizability: 29.442999 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds