tricyclo[9.4.0.0?,?]pentadeca-1(11),2(7),3,5,12,14-hexaene-9-carboxylic acid

• ChemBase ID: 101042
• Molecular Formular: C16H14O2
• Molecular Mass: 238.28116
• Monoisotopic Mass: 238.09937969
• SMILES: c12c3c(CC(C(=O)O)Cc1cccc2)cccc3
• Canonical SMILES: OC(=O)C1Cc2ccccc2c2c(C1)cccc2
• InChI: InChI=1S/C16H14O2/c17-16(18)13-9-11-5-1-3-7-14(11)15-8-4-2-6-12(15)10-13/h1-8,13H,9-10H2,(H,17,18)
• InChIKey: WZOCZHONAIWHPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tricyclo[9.4.0.0?,?]pentadeca-1(11),2(7),3,5,12,14-hexaene-9-carboxylic acid
• IUPAC Traditional name: tricyclo[9.4.0.0?,?]pentadeca-1(11),2(7),3,5,12,14-hexaene-9-carboxylic acid
• Synonyms: 6,7-dihydro-5H-dibenzo[a,c]cycloheptene-6-carboxylic acid

Database IDs

• CAS Number: 42842-95-5
• MDL Number: MFCD00114899
• PubChem SID: 162088510
• PubChem CID: 2801701

CALCULATED PROPERTIES

• Acid pKa: 4.743451
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.024985
• LogD (pH = 7.4): 1.2480061
• Log P: 3.8509011
• Molar Refractivity: 70.3153 cm^3
• Polarizability: 28.464697 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%