| Formula | O3 |
| MW | 48 |
| InChIKey | JSPLKZUTYZBBKA-OWCHTLNVNA-L |
| Entry_Date | 2023-11-01 |
| Net_Charge | -2 |
| Number_Atoms | 5 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 4 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 3 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -3.14 |
| logP | -0.051 |
| PSA | 49.69 |
| MR | 6.3426 |
| ABS | 0.85 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 140.76499 |
| PM7_Total_Energy_ev | -874.43743 |
| PM7_Electronic_Energy_ev | -1690.99216 |
| PM7_Dipole_Debye | 2.85564 |
| PM7_Point_Group | C2v |
| PM7_HOMO_Energy_ev | 5.446 |
| PM7_LUMO_Energy_ev | 15.71 |
| PM7_COSMO_Area_square_ang | 66.66 |
| PM7_COSMO_Volue_cubic_ang | 47.01 |
| PM7_Electron_Affinity_ev | -15.71 |
| PM7_Ionization_Energy_ev | -5.446 |
| PM7_Energy_Gap_ev | 10.264 |
| PM7_Global_Hardness_ev | 5.132 |
| PM7_Global_Softness_ev | 0.19485580670303976 |
| PM7_Chemical_Potential_ev | 10.578 |
| PM7_Electronigativity_ev | -10.578 |
| PM7_Back_Donation_Energy_ev | -1.283 |
| PM7_Electrophilicity_ev | 10.901606001558847 |
| OPENEYE_Name | BLAH |
| SMILES | [O-]O[O-] |
| Canonical_SMILES | OOO |
| InChI | 1/H2O3/c1-3-2/h1-2H/p-2/fO3/h1-2h/q-2 |
| InChI_3D | 1S/H2O3/c1-3-2/h1-2H |
| AuxInfo | 1/1/N:1,2,3/E:(1,2)/F:m/E:m/rA:3nO-O-O/rB:;s1s2;/rC:;1.5,.866,0;1,0,0; |
| Duplicates | ChEBI29382_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29382_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29382_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29382_s0.sdf |