| Formula | H2N2O2 |
| MW | 62.03 |
| InChIKey | SFDJOSRHYKHMOK-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 6 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 4 |
| HB_Donor | 1 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 4 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -2.81 |
| logP | 0.2517 |
| PSA | 75.68 |
| MR | 11.3459 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 10.93953 |
| PM7_Total_Energy_ev | -986.3703 |
| PM7_Electronic_Energy_ev | -2633.34878 |
| PM7_Dipole_Debye | 3.72705 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -11.689 |
| PM7_LUMO_Energy_ev | -0.434 |
| PM7_COSMO_Area_square_ang | 81.09 |
| PM7_COSMO_Volue_cubic_ang | 62.12 |
| PM7_Electron_Affinity_ev | 0.434 |
| PM7_Ionization_Energy_ev | 11.689 |
| PM7_Energy_Gap_ev | 11.255 |
| PM7_Global_Hardness_ev | 5.6275 |
| PM7_Global_Softness_ev | 0.1776988005330964 |
| PM7_Chemical_Potential_ev | -6.0615 |
| PM7_Electronigativity_ev | 6.0615 |
| PM7_Back_Donation_Energy_ev | -1.406875 |
| PM7_Electrophilicity_ev | 3.264485317636606 |
| OPENEYE_Name | nitramide |
| SMILES | N[N+](=O)[O-] |
| Canonical_SMILES | N[N](=O)O |
| InChI | 1/H2N2O2/c1-2(3)4/h1H2 |
| InChI_3D | 1S/H3N2O2/c1-2(3)4/h1H2,(H,3,4) |
| AuxInfo | 1/0/N:1,2,3,4/E:(3,4)/CRV:2.5/rA:6nNN+O-OHH/rB:s1;s2;d2;s1;s1;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0;-.25,-.433,0;-.25,.433,0; |
| Duplicates | ChEBI29273_t0;ChEBI29273_t1 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29273_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29273_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29273_t0.sdf |