| Formula | N2O3 |
| MW | 76.01 |
| InChIKey | LZDSILRDTDCIQT-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 5 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 5 |
| HB_Donor | 0 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -1.54 |
| logP | 0.3591 |
| PSA | 79.09 |
| MR | 13.3765 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 26.44601 |
| PM7_Total_Energy_ev | -1252.55109 |
| PM7_Electronic_Energy_ev | -3327.94472 |
| PM7_Dipole_Debye | 2.24583 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.98 |
| PM7_LUMO_Energy_ev | -2.932 |
| PM7_COSMO_Area_square_ang | 89.55 |
| PM7_COSMO_Volue_cubic_ang | 70.59 |
| PM7_Electron_Affinity_ev | 2.932 |
| PM7_Ionization_Energy_ev | 10.98 |
| PM7_Energy_Gap_ev | 8.048 |
| PM7_Global_Hardness_ev | 4.024 |
| PM7_Global_Softness_ev | 0.2485089463220676 |
| PM7_Chemical_Potential_ev | -6.956 |
| PM7_Electronigativity_ev | 6.956 |
| PM7_Back_Donation_Energy_ev | -1.006 |
| PM7_Electrophilicity_ev | 6.012168986083499 |
| OPENEYE_Name | ~{N}-oxonitramide |
| SMILES | N(=O)[N+](=O)[O-] |
| Canonical_SMILES | O=N[N](=O)O |
| InChI | 1/N2O3/c3-1-2(4)5 |
| InChI_3D | 1S/HN2O3/c3-1-2(4)5/h(H,4,5) |
| AuxInfo | 1/0/N:1,2,4,3,5/E:(4,5)/CRV:2.5/rA:5nNN+O-OO/rB:s1;s2;d1;d2;/rC:;1,0,0;1.5,.866,0;-.5,-.866,0;1.5,-.866,0; |
| Duplicates | ChEBI29799_t0;ChEBI29799_t1 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29799_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29799_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29799_t0.sdf |