| Formula | HN2O2 |
| MW | 61.02 |
| InChIKey | NFMHSPWHNQRFNR-ZATCHLTJNA-M |
| Entry_Date | 2023-11-01 |
| Net_Charge | -1 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 0 |
| ONatoms | 4 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 4 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -2.72 |
| logP | 0.217 |
| PSA | 65.18 |
| MR | 8.429 |
| ABS | 0.85 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -26.44437 |
| PM7_Total_Energy_ev | -974.65935 |
| PM7_Electronic_Energy_ev | -2350.75155 |
| PM7_Dipole_Debye | 4.37259 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -3.182 |
| PM7_LUMO_Energy_ev | 6.695 |
| PM7_COSMO_Area_square_ang | 82.09 |
| PM7_COSMO_Volue_cubic_ang | 62.2 |
| PM7_Electron_Affinity_ev | -6.695 |
| PM7_Ionization_Energy_ev | 3.182 |
| PM7_Energy_Gap_ev | 9.877 |
| PM7_Global_Hardness_ev | 4.9385 |
| PM7_Global_Softness_ev | 0.2024906348081401 |
| PM7_Chemical_Potential_ev | 1.7565 |
| PM7_Electronigativity_ev | -1.7565 |
| PM7_Back_Donation_Energy_ev | -1.234625 |
| PM7_Electrophilicity_ev | 0.3123713931355675 |
| OPENEYE_Name | (~{E})-hydroxy(oxido)diazene |
| SMILES | N(=NO)[O-] |
| Canonical_SMILES | O/N=N/O |
| InChI | 1/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3)/p-1/fHN2O2/h3H/q-1 |
| InChI_3D | 1S/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3) |
| AuxInfo | 1/1/N:1,2,3,4/E:(1,2)(3,4)/gE:(1,2)/F:2,1,4,3/rA:5nNNO-OH/rB:w1;s1;s2;s4;/rC:;1,0,0;-.5,-.866,0;1.5,.866,0;2,.866,0; |
| Duplicates | ChEBI50115_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50115_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50115_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50115_s0.sdf |