12-oxo-12H-5,13-diazatetracene-4-carboxylic acid

• ChemBase ID: 37080
• Molecular Formular: C17H10N2O3
• Molecular Mass: 290.2729
• Monoisotopic Mass: 290.06914219
• SMILES: c1ccc2c(c1)cc1c(c2)nc2n(c1=O)cccc2C(=O)O
• Canonical SMILES: OC(=O)c1cccn2c1nc1cc3ccccc3cc1c2=O
• InChI: InChI=1S/C17H10N2O3/c20-16-13-8-10-4-1-2-5-11(10)9-14(13)18-15-12(17(21)22)6-3-7-19(15)16/h1-9H,(H,21,22)
• InChIKey: OSKFWHVKBOWROV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-oxo-12H-5,13-diazatetracene-4-carboxylic acid
• IUPAC Traditional name: 12-oxo-5,13-diazatetracene-4-carboxylic acid
• Synonyms: 12-Oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD12028089
• PubChem SID: 161000387
• PubChem CID: 12473033

CALCULATED PROPERTIES

• Log P: 2.3973105
• Molar Refractivity: 83.4938 cm^3
• Polarizability: 30.98635 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.7908454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6858337
• LogD (pH = 7.4): -0.86945456

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false