| Formula | C2H2O |
| MW | 42.04 |
| InChIKey | BJEYNNFDAPPGST-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 5 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 1 |
| Number_Bonds | 5 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 0 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.47 |
| logP | 0.4878 |
| PSA | 9.23 |
| MR | 10.225 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 59.86192 |
| PM7_Total_Energy_ev | -563.77808 |
| PM7_Electronic_Energy_ev | -1332.1076 |
| PM7_Dipole_Debye | 1.97352 |
| PM7_Point_Group | C2v |
| PM7_HOMO_Energy_ev | -8.884 |
| PM7_LUMO_Energy_ev | 0.163 |
| PM7_COSMO_Area_square_ang | 73.35 |
| PM7_COSMO_Volue_cubic_ang | 56.09 |
| PM7_Electron_Affinity_ev | -0.163 |
| PM7_Ionization_Energy_ev | 8.884 |
| PM7_Energy_Gap_ev | 9.047 |
| PM7_Global_Hardness_ev | 4.5235 |
| PM7_Global_Softness_ev | 0.22106775726760253 |
| PM7_Chemical_Potential_ev | -4.3605 |
| PM7_Electronigativity_ev | 4.3605 |
| PM7_Back_Donation_Energy_ev | -1.130875 |
| PM7_Electrophilicity_ev | 2.1016867746214216 |
| OPENEYE_Name | oxirene |
| SMILES | C1=CO1 |
| Canonical_SMILES | C1=CO1 |
| InChI | 1/C2H2O/c1-2-3-1/h1-2H |
| InChI_3D | 1S/C2H2O/c1-2-3-1/h1-2H |
| AuxInfo | 1/0/N:1,2,3/E:(1,2)/rA:5nCCOHH/rB:d1;s1s2;s1;s2;/rC:;1,0,0;.5,.8682,0;-.4329,-.2502,0;1.4329,-.2502,0; |
| Duplicates | ChEBI30973 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30973.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30973.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30973.sdf |