7H,8H,9H-[1,4]dioxepino[2,3-g]cinnoline-3-carboxylic acid

• ChemBase ID: 253731
• Molecular Formular: C12H10N2O4
• Molecular Mass: 246.2188
• Monoisotopic Mass: 246.06405681
• SMILES: c1(nnc2c(c1)cc1c(c2)OCCCO1)C(=O)O
• Canonical SMILES: OC(=O)c1nnc2c(c1)cc1c(c2)OCCCO1
• InChI: InChI=1S/C12H10N2O4/c15-12(16)9-4-7-5-10-11(6-8(7)13-14-9)18-3-1-2-17-10/h4-6H,1-3H2,(H,15,16)
• InChIKey: YGKPRRBUMPYMQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7H,8H,9H-[1,4]dioxepino[2,3-g]cinnoline-3-carboxylic acid
• IUPAC Traditional name: 7H,8H,9H-[1,4]dioxepino[2,3-g]cinnoline-3-carboxylic acid
• Synonyms: 7H,8H,9H-[1,4]dioxepino[2,3-g]cinnoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD09040703
• PubChem SID: 164309641
• PubChem CID: 16228749

CALCULATED PROPERTIES

• Acid pKa: 0.61232257
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2166247
• LogD (pH = 7.4): -2.5899315
• Log P: -0.30976745
• Molar Refractivity: 62.5496 cm^3
• Polarizability: 24.57148 Å^3
• Polar Surface Area: 81.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.975

Product Information

• Purity: 95%