| Formula | H2N2O2 |
| MW | 62.03 |
| InChIKey | NFMHSPWHNQRFNR-ICLDPWEWNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| 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 | 2 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 4 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -1.83 |
| logP | 0.217 |
| PSA | 65.18 |
| MR | 8.429 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -2.95523 |
| PM7_Total_Energy_ev | -986.96787 |
| PM7_Electronic_Energy_ev | -2504.75492 |
| PM7_Dipole_Debye | 0.00063 |
| PM7_Point_Group | C2h |
| PM7_HOMO_Energy_ev | -10.683 |
| PM7_LUMO_Energy_ev | -0.233 |
| PM7_COSMO_Area_square_ang | 84.9 |
| PM7_COSMO_Volue_cubic_ang | 64.44 |
| PM7_Electron_Affinity_ev | 0.233 |
| PM7_Ionization_Energy_ev | 10.683 |
| PM7_Energy_Gap_ev | 10.45 |
| PM7_Global_Hardness_ev | 5.225 |
| PM7_Global_Softness_ev | 0.19138755980861244 |
| PM7_Chemical_Potential_ev | -5.458 |
| PM7_Electronigativity_ev | 5.458 |
| PM7_Back_Donation_Energy_ev | -1.30625 |
| PM7_Electrophilicity_ev | 2.850695119617225 |
| OPENEYE_Name | (~{E})-dihydroxydiazene |
| SMILES | N(=NO)O |
| Canonical_SMILES | O/N=N/O |
| InChI | 1/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3)/f/h3-4H |
| 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:m/E:m/rA:6nNNOOHH/rB:w1;s1;s2;s3;s4;/rC:;1,0,0;-.5,-.866,0;1.5,.866,0;-1,-.866,0;2,.866,0; |
| Duplicates | ChEBI14428_s0;ChEBI18210_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/ChEBI14428_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/ChEBI14428_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/ChEBI14428_s0.sdf |