| Formula | C3HO2 |
| MW | 69.04 |
| InChIKey | UORVCLMRJXCDCP-SLAGEWRWNA-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 | 2 |
| HB_Donor | 1 |
| 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 | 0.39 |
| logP | -0.2958 |
| PSA | 37.3 |
| MR | 16.4688 |
| ABS | 0.85 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -56.34585 |
| PM7_Total_Energy_ev | -972.616 |
| PM7_Electronic_Energy_ev | -2542.99182 |
| PM7_Dipole_Debye | 4.36192 |
| PM7_Point_Group | C2v |
| PM7_HOMO_Energy_ev | -5.109 |
| PM7_LUMO_Energy_ev | 5.504 |
| PM7_COSMO_Area_square_ang | 102.23 |
| PM7_COSMO_Volue_cubic_ang | 83.73 |
| PM7_Electron_Affinity_ev | -5.504 |
| PM7_Ionization_Energy_ev | 5.109 |
| PM7_Energy_Gap_ev | 10.613 |
| PM7_Global_Hardness_ev | 5.3065 |
| PM7_Global_Softness_ev | 0.1884481296523132 |
| PM7_Chemical_Potential_ev | 0.1975 |
| PM7_Electronigativity_ev | -0.1975 |
| PM7_Back_Donation_Energy_ev | -1.326625 |
| PM7_Electrophilicity_ev | 0.003675327428625271 |
| OPENEYE_Name | prop-2-ynoate |
| SMILES | C#CC(=O)[O-] |
| Canonical_SMILES | OC(=O)C#C |
| InChI | 1/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)/p-1/fC3HO2/q-1 |
| InChI_3D | 1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5) |
| AuxInfo | 1/1/N:1,2,3,4,5/E:(4,5)/F:m/E:m/rA:6nCCCO-OH/rB:t1;s2;s3;d3;s1;/rC:;1,0,0;2,0,0;2.5,.866,0;2.5,-.866,0;-.5,0,0; |
| Duplicates | ChEBI15364 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15364.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15364.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15364.sdf |