IBM RXN

⚛️ Core Cheminformatics Workstation

AI Engine Sync: Stable

📋 Reaction Library

Select a predefined SMILES configuration. The string will copy to your clipboard and render below.

👁️ 2D Structure Renderer

🛡️ Predictive AI Interface

🧮 Stoichiometry & Green Metrics

Limiting Reactant Mass (g)

Limiting Reactant MW

Total Reactants MW

Target Product MW

Actual Yield (g)

Theoretical Yield: 0.00 g

Reaction % Yield: 0.00%

Atom Economy (AE): 0.00%

Approx. E-Factor: 0.00

Awaiting Data

📖 API Documentation & SMILES Grammar Reference

Structural Mapping

Non-hydrogen structural atoms are declared by valid characters (C, N, O, P, S, F, Cl, Br, I). Double bonds utilize `=` and triple bonds utilize `#`. Isotopic specifications are enclosed in brackets, e.g., `[13C]`.

Green Chemistry Formulations

Atom Economy: (MW Product / ∑ MW All Reactants) × 100.
E-Factor: Total Waste Mass / Product Mass. Values closer to 0 indicate highly sustainable pharmaceutical processes.