2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-2-yl}acetic acid

• ChemBase ID: 124531
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: n1(nc2c(cc1=O)CCCCC2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc2CCCCCc2cc1=O
• InChI: InChI=1S/C11H14N2O3/c14-10-6-8-4-2-1-3-5-9(8)12-13(10)7-11(15)16/h6H,1-5,7H2,(H,15,16)
• InChIKey: PBSUVJYSLPPULE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-2-yl}acetic acid
• IUPAC Traditional name: {3-oxo-5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-2-yl}acetic acid
• Synonyms: 2-(3-oxo-3,5,6,7,8,9-hexahydro-2H-cyclohepta[c]pyridazin-2-yl)acetic acid

Database IDs

• PubChem SID: 162218884
• PubChem CID: 51043753

CALCULATED PROPERTIES

• Acid pKa: 3.8778236
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.70081776
• LogD (pH = 7.4): -2.2986476
• Log P: 0.9262595
• Molar Refractivity: 57.8025 cm^3
• Polarizability: 21.80788 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true