4,6,8,17-tetraazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-3-amine

• ChemBase ID: 187549
• Molecular Formular: C13H9N5
• Molecular Mass: 235.24406
• Monoisotopic Mass: 235.08579531
• SMILES: c12[nH]c3c(c1cnc1c2c(ncn1)N)cccc3
• Canonical SMILES: Nc1ncnc2c1c1[nH]c3c(c1cn2)cccc3
• InChI: InChI=1S/C13H9N5/c14-12-10-11-8(5-15-13(10)17-6-16-12)7-3-1-2-4-9(7)18-11/h1-6,18H,(H2,14,15,16,17)
• InChIKey: GVHWLJFLOVXEIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6,8,17-tetraazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-3-amine
• IUPAC Traditional name: 4,6,8,17-tetraazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-3-amine

Database IDs

• PubChem SID: 164243459
• PubChem CID: 878451

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4153873
• LogD (pH = 7.4): 1.4155587
• Log P: 1.4155661
• Molar Refractivity: 70.6445 cm^3
• Polarizability: 28.430447 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 12.263409

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds