[
  {
    "molid": "mol8826",
    "smiles": "CN(N)c1cccc(C(=O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN([NH3+])c1cccc(C(=O)[O-])c1",
        "std_free_energy": -5.579289436340332,
        "relative_population": 0.5157837217413498
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(N)c1cccc(C(=O)O)c1",
        "std_free_energy": -3.472811222076416,
        "relative_population": 0.0627531841054068
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[NH+](N)c1cccc(C(=O)[O-])c1",
        "std_free_energy": -5.377334117889404,
        "relative_population": 0.42146309415324357
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN([NH3+])c1cccc(C(=O)O)c1",
        "std_free_energy": 0.24304264783859253,
        "relative_population": 0.7860685450123311
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](N)c1cccc(C(=O)O)c1",
        "std_free_energy": 1.6180986166000366,
        "relative_population": 0.1987381297574891
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.90000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]