Prediction Results

CC(C)(C)OC(=O)N[C@H]1C[C@H]([NH-])C1
Molecule
Electrophilicity (MAA)
Atom ID MAA Value [kJ/mol] Reactant Type
5 83Estimated Error: 27 kJ/mol Show Ester
6 -136Estimated Error: 29 kJ/mol Show Double bond
Nucleophilicity (MCA)
Atom ID MCA Value [kJ/mol] Reactant Type
11 442Estimated Error: 44 kJ/mol
Running the QM-based workflow for this atom is recommended.		 Show Nitranion
7 408Estimated Error: 23 kJ/mol Show Amine
4 389Estimated Error: 47 kJ/mol
Running the QM-based workflow for this atom is recommended.		 Show Atom with lone pair
6 330Estimated Error: 20 kJ/mol Show Atom with lone pair
5 88Estimated Error: 37 kJ/mol
Running the QM-based workflow for this atom is recommended.		 Show Double bond
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