5-hydroxy-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,11,13,15-hexaene-8,17-dione

• ChemBase ID: 221217
• Molecular Formular: C15H9NO4
• Molecular Mass: 267.23626
• Monoisotopic Mass: 267.05315777
• SMILES: N12C(OC(=O)c3c2ccc(c3)O)c2c(C1=O)cccc2
• Canonical SMILES: Oc1ccc2c(c1)C(=O)OC1N2C(=O)c2c1cccc2
• InChI: InChI=1S/C15H9NO4/c17-8-5-6-12-11(7-8)15(19)20-14-10-4-2-1-3-9(10)13(18)16(12)14/h1-7,14,17H
• InChIKey: OWYQQERQSHBPFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-9-oxa-1-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2(7),3,5,11,13,15-hexaene-8,17-dione
• IUPAC Traditional name: 5-hydroxy-9-oxa-1-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2(7),3,5,11,13,15-hexaene-8,17-dione

Database IDs

• PubChem SID: 164277127
• PubChem CID: 42648751

CALCULATED PROPERTIES

• Acid pKa: 8.53778
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3342936
• LogD (pH = 7.4): 2.304378
• Log P: 2.3346887
• Molar Refractivity: 70.0368 cm^3
• Polarizability: 26.52445 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds