| Formula | C2H2O2 |
| MW | 58.04 |
| InChIKey | LEQAOMBKQFMDFZ-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 0 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.57 |
| logP | -0.6158 |
| PSA | 34.14 |
| MR | 12.128 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -51.26435 |
| PM7_Total_Energy_ev | -862.10791 |
| PM7_Electronic_Energy_ev | -2125.33674 |
| PM7_Dipole_Debye | 0 |
| PM7_Point_Group | C2h |
| PM7_HOMO_Energy_ev | -10.33 |
| PM7_LUMO_Energy_ev | -1.24 |
| PM7_COSMO_Area_square_ang | 86.88 |
| PM7_COSMO_Volue_cubic_ang | 69.04 |
| PM7_Electron_Affinity_ev | 1.24 |
| PM7_Ionization_Energy_ev | 10.33 |
| PM7_Energy_Gap_ev | 9.09 |
| PM7_Global_Hardness_ev | 4.545 |
| PM7_Global_Softness_ev | 0.22002200220022003 |
| PM7_Chemical_Potential_ev | -5.785 |
| PM7_Electronigativity_ev | 5.785 |
| PM7_Back_Donation_Energy_ev | -1.13625 |
| PM7_Electrophilicity_ev | 3.681652915291529 |
| OPENEYE_Name | oxaldehyde |
| SMILES | C(=O)C=O |
| Canonical_SMILES | O=CC=O |
| InChI | 1/C2H2O2/c3-1-2-4/h1-2H |
| InChI_3D | 1S/C2H2O2/c3-1-2-4/h1-2H |
| AuxInfo | 1/0/N:1,2,3,4/E:(1,2)(3,4)/rA:6nCCOOHH/rB:s1;d1;d2;s1;s2;/rC:;-.5,-.866,0;1,0,0;-1.5,-.866,0;-.25,.433,0;-.25,-1.299,0; |
| Duplicates | ChEBI34779 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34779.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34779.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34779.sdf |