2-amino-5-hydroxy-6,11-dioxo-6H,11H-anthra[1,2-b]furan-3-carbonitrile

• ChemBase ID: 191844
• Molecular Formular: C17H8N2O4
• Molecular Mass: 304.25642
• Monoisotopic Mass: 304.04840675
• SMILES: c12c(C(=O)c3c(C2=O)cccc3)c(cc2c(c(oc12)N)C#N)O
• Canonical SMILES: N#Cc1c(N)oc2c1cc(O)c1c2C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C17H8N2O4/c18-6-10-9-5-11(20)12-13(16(9)23-17(10)19)15(22)8-4-2-1-3-7(8)14(12)21/h1-5,20H,19H2
• InChIKey: LATVFWSHQUYEAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-hydroxy-6,11-dioxo-6H,11H-anthra[1,2-b]furan-3-carbonitrile
• IUPAC Traditional name: 2-amino-5-hydroxy-6,11-dioxoanthra[1,2-b]furan-3-carbonitrile

Database IDs

• PubChem SID: 164247754
• PubChem CID: 2849150

CALCULATED PROPERTIES

• Acid pKa: 7.854241
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5388248
• LogD (pH = 7.4): 2.4112322
• Log P: 2.5407255
• Molar Refractivity: 81.6483 cm^3
• Polarizability: 31.273352 Å^3
• Polar Surface Area: 117.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds