| Formula | HN2O |
| MW | 45.02 |
| InChIKey | GQPLMRYTRLFLPF-PIABEHEYNA-O |
| Entry_Date | 2023-11-01 |
| Net_Charge | 1 |
| Number_Atoms | 4 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 3 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 3 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.84 |
| logP | -0.04494 |
| PSA | 67.81 |
| MR | 5.2365 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 255.05073 |
| PM7_Total_Energy_ev | -668.94228 |
| PM7_Electronic_Energy_ev | -1441.02914 |
| PM7_Dipole_Debye | 1.77368 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -19.576 |
| PM7_LUMO_Energy_ev | -8.872 |
| PM7_COSMO_Area_square_ang | 70.1 |
| PM7_COSMO_Volue_cubic_ang | 49.99 |
| PM7_Electron_Affinity_ev | 8.872 |
| PM7_Ionization_Energy_ev | 19.576 |
| PM7_Energy_Gap_ev | 10.704 |
| PM7_Global_Hardness_ev | 5.352 |
| PM7_Global_Softness_ev | 0.18684603886397608 |
| PM7_Chemical_Potential_ev | -14.224 |
| PM7_Electronigativity_ev | 14.224 |
| PM7_Back_Donation_Energy_ev | -1.338 |
| PM7_Electrophilicity_ev | 18.901548579970104 |
| OPENEYE_Name | BLAH |
| SMILES | N#[N+]O |
| Canonical_SMILES | O[N]#N |
| InChI | 1/N2O/c1-2-3/p+1/fHN2O/h3H/q+1 |
| InChI_3D | 1S/HN2O/c1-2-3/h3H |
| AuxInfo | 1/1/N:1,2,3/F:m/CRV:2+1,3-1/rA:4nNN+OH/rB:t1;s2;s3;/rC:;1,0,0;2,0,0;2.25,.433,0; |
| Duplicates | ChEBI17045 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17045.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17045.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17045.sdf |