5-amino-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylic acid

• ChemBase ID: 192474
• Molecular Formular: C13H9NO3
• Molecular Mass: 227.21546
• Monoisotopic Mass: 227.05824315
• SMILES: c12c(C(=O)O)c(ccc2c2c(o1)cccc2)N
• Canonical SMILES: OC(=O)c1c(N)ccc2c1oc1c2cccc1
• InChI: InChI=1S/C13H9NO3/c14-9-6-5-8-7-3-1-2-4-10(7)17-12(8)11(9)13(15)16/h1-6H,14H2,(H,15,16)
• InChIKey: XZJCQIYODNFOGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylic acid
• IUPAC Traditional name: 5-amino-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylic acid

Database IDs

• PubChem SID: 164248384
• PubChem CID: 3695651

CALCULATED PROPERTIES

• Acid pKa: 3.6400425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.61854744
• LogD (pH = 7.4): -0.7509744
• Log P: 2.629904
• Molar Refractivity: 63.1834 cm^3
• Polarizability: 25.70178 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds