10-amino-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one

• ChemBase ID: 193179
• Molecular Formular: C15H9N3O
• Molecular Mass: 247.25146
• Monoisotopic Mass: 247.07456192
• SMILES: c12C(=O)c3c(c4c1c(ncn4)ccc2N)cccc3
• Canonical SMILES: Nc1ccc2c3c1C(=O)c1ccccc1c3ncn2
• InChI: InChI=1S/C15H9N3O/c16-10-5-6-11-13-12(10)15(19)9-4-2-1-3-8(9)14(13)18-7-17-11/h1-7H,16H2
• InChIKey: UAWKAJMVJJHNNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-amino-14,16-diazatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one
• IUPAC Traditional name: 10-amino-14,16-diazatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one

Database IDs

• PubChem SID: 164249089
• PubChem CID: 906459

CALCULATED PROPERTIES

• Acid pKa: 19.930067
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7652495
• LogD (pH = 7.4): 2.7653186
• Log P: 2.7653196
• Molar Refractivity: 72.7826 cm^3
• Polarizability: 29.555603 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds