| Formula | CHNO |
| MW | 43.03 |
| InChIKey | TYCZWVSOBCRZOB-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 4 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 1 |
| Number_Bonds | 4 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 0 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.15 |
| logP | -0.6045 |
| PSA | 21.59 |
| MR | 12.903 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 73.23054 |
| PM7_Total_Energy_ev | -613.34843 |
| PM7_Electronic_Energy_ev | -1358.77324 |
| PM7_Dipole_Debye | 3.32684 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.535 |
| PM7_LUMO_Energy_ev | -0.302 |
| PM7_COSMO_Area_square_ang | 69.12 |
| PM7_COSMO_Volue_cubic_ang | 51.34 |
| PM7_Electron_Affinity_ev | 0.302 |
| PM7_Ionization_Energy_ev | 10.535 |
| PM7_Energy_Gap_ev | 10.233 |
| PM7_Global_Hardness_ev | 5.1165 |
| PM7_Global_Softness_ev | 0.1954461057363432 |
| PM7_Chemical_Potential_ev | -5.4185 |
| PM7_Electronigativity_ev | 5.4185 |
| PM7_Back_Donation_Energy_ev | -1.279125 |
| PM7_Electrophilicity_ev | 2.8691627333137886 |
| OPENEYE_Name | oxazirene |
| SMILES | C1=NO1 |
| Canonical_SMILES | O1C=N1 |
| InChI | 1/CHNO/c1-2-3-1/h1H |
| InChI_3D | 1S/CHNO/c1-2-3-1/h1H |
| AuxInfo | 1/0/N:1,2,3/rA:4nCNOH/rB:d1;s1s2;s1;/rC:;1,0,0;.5,.8682,0;-.4329,-.2502,0; |
| Duplicates | ChEBI30978 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30978.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30978.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30978.sdf |