9-methoxy-10,11-dihydro-5-azatetraphene-12-carboxylic acid

• ChemBase ID: 119924
• Molecular Formular: C19H15NO3
• Molecular Mass: 305.3273
• Monoisotopic Mass: 305.10519335
• SMILES: c12c(c(c3c(n1)cccc3)C(=O)O)CCc1c2cccc1OC
• Canonical SMILES: COc1cccc2c1CCc1c2nc2c(c1C(=O)O)cccc2
• InChI: InChI=1S/C19H15NO3/c1-23-16-8-4-6-12-11(16)9-10-14-17(19(21)22)13-5-2-3-7-15(13)20-18(12)14/h2-8H,9-10H2,1H3,(H,21,22)
• InChIKey: NNLJJCPGABDUGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-10,11-dihydro-5-azatetraphene-12-carboxylic acid
• IUPAC Traditional name: 9-methoxy-10,11-dihydro-5-azatetraphene-12-carboxylic acid
• Synonyms: 4-methoxy-5,6-dihydrobenzo[c]acridine-7-carboxylic acid

Database IDs

• PubChem SID: 162108204
• PubChem CID: 5297786

CALCULATED PROPERTIES

• Acid pKa: 3.5796971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3016875
• LogD (pH = 7.4): 0.8734149
• Log P: 4.2270045
• Molar Refractivity: 86.7431 cm^3
• Polarizability: 35.57921 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds