[
  {
    "molid": "mol8827",
    "smiles": "CN(N)c1ccc(C(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(N)c1ccc(C(=O)O)cc1",
        "std_free_energy": -3.9560999870300293,
        "relative_population": 0.12960355737678503
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+](N)c1ccc(C(=O)[O-])cc1",
        "std_free_energy": -4.702744960784912,
        "relative_population": 0.2734517545698009
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CN([NH3+])c1ccc(C(=O)[O-])cc1",
        "std_free_energy": -5.4834442138671875,
        "relative_population": 0.5969446880534142
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN([NH3+])c1ccc(C(=O)O)cc1",
        "std_free_energy": 0.08426916599273682,
        "relative_population": 0.9006633316466661
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](N)c1ccc(C(=O)O)cc1",
        "std_free_energy": 2.367037057876587,
        "relative_population": 0.09186899869990456
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.41000008583069,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]