| Formula | C2HO3 |
| MW | 73.03 |
| InChIKey | HHLFWLYXYJOTON-ILVSFSFENA-M |
| Entry_Date | 2023-11-01 |
| Net_Charge | -1 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 5 |
| Number_Rings | 0 |
| Number_Bonds | 6 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 3 |
| HB_Donor | 1 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.52 |
| logP | -0.7301 |
| PSA | 54.37 |
| MR | 13.6998 |
| ABS | 0.85 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -144.37749 |
| PM7_Total_Energy_ev | -1146.32872 |
| PM7_Electronic_Energy_ev | -3022.30739 |
| PM7_Dipole_Debye | 4.24411 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -4.462 |
| PM7_LUMO_Energy_ev | 4.476 |
| PM7_COSMO_Area_square_ang | 94.53 |
| PM7_COSMO_Volue_cubic_ang | 77.15 |
| PM7_Electron_Affinity_ev | -4.476 |
| PM7_Ionization_Energy_ev | 4.462 |
| PM7_Energy_Gap_ev | 8.938 |
| PM7_Global_Hardness_ev | 4.469 |
| PM7_Global_Softness_ev | 0.22376370552696354 |
| PM7_Chemical_Potential_ev | 0.007 |
| PM7_Electronigativity_ev | -0.007 |
| PM7_Back_Donation_Energy_ev | -1.11725 |
| PM7_Electrophilicity_ev | 0.0000054822107854106 |
| OPENEYE_Name | oxaldehydate |
| SMILES | C(=O)C(=O)[O-] |
| Canonical_SMILES | O=CC(=O)O |
| InChI | 1/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)/p-1/fC2HO3/q-1 |
| InChI_3D | 1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5) |
| AuxInfo | 1/1/N:1,2,4,3,5/E:(4,5)/F:m/E:m/rA:6nCCO-OOH/rB:s1;s2;d1;d2;s1;/rC:;-.5,-.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-.25,.433,0; |
| Duplicates | ChEBI36655;ChEBI91251_m2 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36655.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36655.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36655.sdf |