| Formula | N2O4 |
| MW | 92.01 |
| InChIKey | XTVRPSBYSGATQQ-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 6 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 6 |
| Chiral_Centers | 0 |
| ONatoms | 6 |
| HB_Donor | 0 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.66 |
| logP | 0.2974 |
| PSA | 77.32 |
| MR | 13.76 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 77.33469 |
| PM7_Total_Energy_ev | -1543.84727 |
| PM7_Electronic_Energy_ev | -4287.69707 |
| PM7_Dipole_Debye | 0.81626 |
| PM7_Point_Group | C2 |
| PM7_HOMO_Energy_ev | -11.247 |
| PM7_LUMO_Energy_ev | -2.138 |
| PM7_COSMO_Area_square_ang | 109.2 |
| PM7_COSMO_Volue_cubic_ang | 88.04 |
| PM7_Electron_Affinity_ev | 2.138 |
| PM7_Ionization_Energy_ev | 11.247 |
| PM7_Energy_Gap_ev | 9.109 |
| PM7_Global_Hardness_ev | 4.5545 |
| PM7_Global_Softness_ev | 0.2195630694917115 |
| PM7_Chemical_Potential_ev | -6.6925 |
| PM7_Electronigativity_ev | 6.6925 |
| PM7_Back_Donation_Energy_ev | -1.138625 |
| PM7_Electrophilicity_ev | 4.917066225710835 |
| OPENEYE_Name | nitrosooxy nitrite |
| SMILES | N(=O)OON=O |
| Canonical_SMILES | O=NOON=O |
| InChI | 1/N2O4/c3-1-5-6-2-4 |
| InChI_3D | 1S/N2O4/c3-1-5-6-2-4 |
| AuxInfo | 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:6nNNOOOO/rB:;d1;d2;s1;s2s5;/rC:;-2,-1.7321,0;1,0,0;-3,-1.7321,0;-.5,-.866,0;-1.5,-.866,0; |
| Duplicates | ChEBI29804 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29804.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29804.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29804.sdf |