2,9-dioxo-11-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,12,14,16-heptaene-17-carboxylic acid

• ChemBase ID: 119488
• Molecular Formular: C17H9NO4
• Molecular Mass: 291.25766
• Monoisotopic Mass: 291.05315777
• SMILES: c12c(c3n(c1C(=O)c1c(C2=O)cccc1)cccc3)C(=O)O
• Canonical SMILES: O=C1c2ccccc2C(=O)c2c1n1ccccc1c2C(=O)O
• InChI: InChI=1S/C17H9NO4/c19-15-9-5-1-2-6-10(9)16(20)14-13(15)12(17(21)22)11-7-3-4-8-18(11)14/h1-8H,(H,21,22)
• InChIKey: IWTDBHRFVHGMBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,9-dioxo-11-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),3(8),4,6,12,14,16-heptaene-17-carboxylic acid
• IUPAC Traditional name: 2,9-dioxo-11-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),3(8),4,6,12,14,16-heptaene-17-carboxylic acid
• Synonyms: 6,11-dioxo-6,11-dihydrobenzo[f]pyrido[1,2-a]indole-12-carboxylic acid

Database IDs

• PubChem SID: 162107824
• PubChem CID: 261602

CALCULATED PROPERTIES

• Acid pKa: 3.657306
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29275835
• LogD (pH = 7.4): -1.1893686
• Log P: 2.1328042
• Molar Refractivity: 80.3674 cm^3
• Polarizability: 30.173323 Å^3
• Polar Surface Area: 75.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds