7-hydroxy-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 119801
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)O
• Canonical SMILES: Oc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C11H10N2O2/c14-7-3-4-9-8(6-7)11(15)13-5-1-2-10(13)12-9/h3-4,6,14H,1-2,5H2
• InChIKey: HOCUZSXEGWDCGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 7-hydroxy-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one
• Synonyms: 7-hydroxy-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one

Database IDs

• PubChem SID: 162107922
• PubChem CID: 16409254

CALCULATED PROPERTIES

• Acid pKa: 8.649879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.89491296
• LogD (pH = 7.4): 0.8968988
• Log P: 0.9205542
• Molar Refractivity: 57.1628 cm^3
• Polarizability: 20.402634 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds