12-amino-11,13,14-triazatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadeca-1,3,5(16),6,8,10,12-heptaen-15-one

• ChemBase ID: 14248
• Molecular Formular: C13H8N4O
• Molecular Mass: 236.22882
• Monoisotopic Mass: 236.0698109
• SMILES: c12c3c4n(c(=O)c1cccc2ccc3)nc(n4)N
• Canonical SMILES: Nc1nn2c(n1)c1cccc3c1c(c2=O)ccc3
• InChI: InChI=1S/C13H8N4O/c14-13-15-11-8-5-1-3-7-4-2-6-9(10(7)8)12(18)17(11)16-13/h1-6H,(H2,14,16)
• InChIKey: KDPOKPRIXXYGCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-amino-11,13,14-triazatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadeca-1,3,5(16),6,8,10,12-heptaen-15-one
• IUPAC Traditional name: 12-amino-11,13,14-triazatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadeca-1,3,5(16),6,8,10,12-heptaen-15-one
• Synonyms: 9-Amino-7a,8,10-triaza-cyclopenta[a]phenalen-7-one

Database IDs

• MDL Number: MFCD00182811
• PubChem SID: 160977555
• PubChem CID: 834965

CALCULATED PROPERTIES

• Acid pKa: 14.464031
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6557549
• LogD (pH = 7.4): 1.6557549
• Log P: 1.6557549
• Molar Refractivity: 79.0005 cm^3
• Polarizability: 26.32806 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false