10-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: 192711
• Molecular Formular: C15H9NO4
• Molecular Mass: 267.23626
• Monoisotopic Mass: 267.05315777
• SMILES: N12C(OC(=O)c3c2cccc3)(c2c(C1=O)cccc2)O
• Canonical SMILES: O=C1OC2(O)N(c3c1cccc3)C(=O)c1c2cccc1
• InChI: InChI=1S/C15H9NO4/c17-13-9-5-1-3-7-11(9)15(19)16(13)12-8-4-2-6-10(12)14(18)20-15/h1-8,19H
• InChIKey: WIBNFFCZZQJGET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-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: 10-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: 164248621
• PubChem CID: 2732338

CALCULATED PROPERTIES

• Acid pKa: 9.072132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2563815
• LogD (pH = 7.4): 2.2473643
• Log P: 2.2564976
• Molar Refractivity: 70.4057 cm^3
• Polarizability: 26.533646 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