16-amino-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

• ChemBase ID: 185899
• Molecular Formular: C16H10N2O2
• Molecular Mass: 262.2628
• Monoisotopic Mass: 262.07422757
• SMILES: c12c3c(c(=O)c4c2cccc4)cccc3[nH]c(=O)c1N
• Canonical SMILES: O=c1[nH]c2cccc3c2c(c1N)c1ccccc1c3=O
• InChI: InChI=1S/C16H10N2O2/c17-14-13-8-4-1-2-5-9(8)15(19)10-6-3-7-11(12(10)13)18-16(14)20/h1-7H,17H2,(H,18,20)
• InChIKey: ZPWYOAMACQAOAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-amino-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione
• IUPAC Traditional name: 16-amino-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

Database IDs

• PubChem SID: 164241809
• PubChem CID: 824424

CALCULATED PROPERTIES

• Acid pKa: 12.522389
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6324188
• LogD (pH = 7.4): 1.6324395
• Log P: 1.6324428
• Molar Refractivity: 86.9743 cm^3
• Polarizability: 28.191767 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds