(5R,9R)-1-azatricyclo[7.3.1.0^{5,13}]tridecane; 2,4,6-trinitrophenol

• ChemBase ID: 85316
• Molecular Formular: C18H24N4O7
• Molecular Mass: 408.40576
• Monoisotopic Mass: 408.16449913
• SMILES: [N+](=O)(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])[O-].N12C3[C@H](CCC[C@@H]3CCC1)CCC2
• Canonical SMILES: C1C[C@@H]2CCCN3C2[C@H](C1)CCC3.[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C12H21N.C6H3N3O7/c1-4-10-6-2-8-13-9-3-7-11(5-1)12(10)13;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h10-12H,1-9H2;1-2,10H/t10-,11-;/m1./s1
• InChIKey: NULCRCMHJMBSLC-NDXYWBNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R,9R)-1-azatricyclo[7.3.1.0^{5,13}]tridecane; 2,4,6-trinitrophenol
• IUPAC Traditional name: (5R,9R)-1-azatricyclo[7.3.1.0^{5,13}]tridecane; trinitrophenol
• Synonyms: Decahydro-1H,5H-pyrido[3,2,1-ij]quinoline picrate

Database IDs

• MDL Number: MFCD01571012
• PubChem SID: 162072432
• PubChem CID: 71299514

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.265402
• LogD (pH = 7.4): -0.26708618
• Log P: 1.4896331
• Molar Refractivity: 50.013 cm^3
• Polarizability: 17.085136 Å^3
• Polar Surface Area: 157.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 1.3459297
• H Acceptors: 7
• H Donor: 1