10,11-dimethoxy-5-oxo-7,8,12b,13-tetrahydro-5H-6-azatetraphene-13-carboxylic acid

• ChemBase ID: 34874
• Molecular Formular: C20H19NO5
• Molecular Mass: 353.36856
• Monoisotopic Mass: 353.12632271
• SMILES: N12C(C(c3c(C1=O)cccc3)C(=O)O)c1c(cc(c(c1)OC)OC)CC2
• Canonical SMILES: COc1cc2c(cc1OC)CCN1C2C(C(=O)O)c2ccccc2C1=O
• InChI: InChI=1S/C20H19NO5/c1-25-15-9-11-7-8-21-18(14(11)10-16(15)26-2)17(20(23)24)12-5-3-4-6-13(12)19(21)22/h3-6,9-10,17-18H,7-8H2,1-2H3,(H,23,24)
• InChIKey: MXBNJFLOBHEONN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,11-dimethoxy-5-oxo-7,8,12b,13-tetrahydro-5H-6-azatetraphene-13-carboxylic acid
• IUPAC Traditional name: 10,11-dimethoxy-5-oxo-7,8,12b,13-tetrahydro-6-azatetraphene-13-carboxylic acid
• Synonyms: 2,3-Dimethoxy-8-oxo-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-13-carboxylic acid

Database IDs

• MDL Number: MFCD12027138
• PubChem SID: 160998181
• PubChem CID: 25219548

CALCULATED PROPERTIES

• Acid pKa: 3.7102365
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.40962714
• LogD (pH = 7.4): -1.102764
• Log P: 2.1985648
• Molar Refractivity: 94.8441 cm^3
• Polarizability: 36.075954 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false