6-[4-(2H-1,3-benzodioxol-5-yl)-8-oxa-5,6-diazatricyclo[7.4.0.02,6]trideca-1(9),4,10,12-tetraen-7-yl]-2,3-dimethoxybenzoic acid

• ChemBase ID: 192228
• Molecular Formular: C26H22N2O7
• Molecular Mass: 474.46208
• Monoisotopic Mass: 474.14270105
• SMILES: N12C(c3c(c(c(cc3)OC)OC)C(=O)O)Oc3c(C2CC(=N1)c1cc2c(OCO2)cc1)cccc3
• Canonical SMILES: COc1c(OC)ccc(c1C(=O)O)C1Oc2ccccc2C2N1N=C(C2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H22N2O7/c1-31-21-10-8-16(23(26(29)30)24(21)32-2)25-28-18(15-5-3-4-6-19(15)35-25)12-17(27-28)14-7-9-20-22(11-14)34-13-33-20/h3-11,18,25H,12-13H2,1-2H3,(H,29,30)
• InChIKey: XRPQLPMHAJMQSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(2H-1,3-benzodioxol-5-yl)-8-oxa-5,6-diazatricyclo[7.4.0.0^2,^6]trideca-1(9),4,10,12-tetraen-7-yl]-2,3-dimethoxybenzoic acid
• IUPAC Traditional name: 6-[4-(2H-1,3-benzodioxol-5-yl)-8-oxa-5,6-diazatricyclo[7.4.0.0^2,^6]trideca-1(9),4,10,12-tetraen-7-yl]-2,3-dimethoxybenzoic acid

Database IDs

• PubChem SID: 164248138
• PubChem CID: 4527696

CALCULATED PROPERTIES

• Acid pKa: 3.0830941
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 1.3378732
• LogD (pH = 7.4): 0.34475476
• Log P: 3.4219892
• Molar Refractivity: 123.8283 cm^3
• Polarizability: 48.104115 Å^3
• Polar Surface Area: 99.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds