5-oxo-7,8,12b,13-tetrahydro-5H-6-azatetraphene-13-carboxylic acid

• ChemBase ID: 34873
• Molecular Formular: C18H15NO3
• Molecular Mass: 293.3166
• Monoisotopic Mass: 293.10519335
• SMILES: N12C(C(c3c(C1=O)cccc3)C(=O)O)c1c(CC2)cccc1
• Canonical SMILES: O=C1c2ccccc2C(C2N1CCc1c2cccc1)C(=O)O
• InChI: InChI=1S/C18H15NO3/c20-17-14-8-4-3-7-13(14)15(18(21)22)16-12-6-2-1-5-11(12)9-10-19(16)17/h1-8,15-16H,9-10H2,(H,21,22)
• InChIKey: NALYKCAPMIMICB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-7,8,12b,13-tetrahydro-5H-6-azatetraphene-13-carboxylic acid
• IUPAC Traditional name: 5-oxo-7,8,12b,13-tetrahydro-6-azatetraphene-13-carboxylic acid
• Synonyms: 8-Oxo-5,8,13,13a-tetrahydro-6H-isoquino-[3,2-a]isoquinoline-13-carboxylic acid

Database IDs

• MDL Number: MFCD12027137
• PubChem SID: 160998180
• PubChem CID: 25219547

CALCULATED PROPERTIES

• Acid pKa: 3.983262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.988338
• LogD (pH = 7.4): -0.6546907
• Log P: 2.5139074
• Molar Refractivity: 81.9177 cm^3
• Polarizability: 31.007616 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false