10-oxo-10H,12H-isoindolo[1,2-b]quinazolin-5-ium perchlorate

• ChemBase ID: 210957
• Molecular Formular: C15H11ClN2O5
• Molecular Mass: 334.71124
• Monoisotopic Mass: 334.03564914
• SMILES: n12c([nH+]c3c(c1=O)cccc3)c1c(C2)cccc1.[Cl](=O)(=O)(=O)[O-]
• Canonical SMILES: [O-][Cl](=O)(=O)=O.O=c1c2ccccc2[nH+]c2n1Cc1c2cccc1
• InChI: InChI=1S/C15H10N2O.ClHO4/c18-15-12-7-3-4-8-13(12)16-14-11-6-2-1-5-10(11)9-17(14)15;2-1(3,4)5/h1-8H,9H2;(H,2,3,4,5)
• InChIKey: PXWUHQPDMLFRIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-oxo-10H,12H-isoindolo[1,2-b]quinazolin-5-ium perchlorate
• IUPAC Traditional name: 10-oxo-12H-isoindolo[1,2-b]quinazolin-5-ium perchlorate

Database IDs

• PubChem SID: 164266867
• PubChem CID: 19154537

CALCULATED PROPERTIES

• Acid pKa: 14.519347
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6018934
• LogD (pH = 7.4): 2.6025105
• Log P: 2.6025183
• Molar Refractivity: 80.7124 cm^3
• Polarizability: 25.927662 Å^3
• Polar Surface Area: 34.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: ClO4-
• Classification: Rare Derivatives of Natural Compounds