(1S,9R)-11-(1-methyl-3-nitro-1H-1,2,4-triazol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 207369
• Molecular Formular: C14H16N6O3
• Molecular Mass: 316.31524
• Monoisotopic Mass: 316.1283884
• SMILES: c1(nc(N2C[C@H]3c4n(c(=O)ccc4)C[C@@H](C2)C3)n(n1)C)[N+](=O)[O-]
• Canonical SMILES: O=c1cccc2n1C[C@H]1CN(C[C@@H]2C1)c1nc(nn1C)[N+](=O)[O-]
• InChI: InChI=1S/C14H16N6O3/c1-17-14(15-13(16-17)20(22)23)18-6-9-5-10(8-18)11-3-2-4-12(21)19(11)7-9/h2-4,9-10H,5-8H2,1H3
• InChIKey: JEDVNCJILNDFJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(1-methyl-3-nitro-1H-1,2,4-triazol-5-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-(2-methyl-5-nitro-1,2,4-triazol-3-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164263279
• PubChem CID: 7092963

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0386752
• LogD (pH = 7.4): 1.0386752
• Log P: 1.0386752
• Molar Refractivity: 97.543 cm^3
• Polarizability: 29.976336 Å^3
• Polar Surface Area: 100.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds