| Formula | C3H2O |
| MW | 54.05 |
| InChIKey | IJNJLGFTSIAHEA-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 | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.34 |
| logP | -0.1815 |
| PSA | 17.07 |
| MR | 14.897 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 31.60491 |
| PM7_Total_Energy_ev | -688.61996 |
| PM7_Electronic_Energy_ev | -1729.35395 |
| PM7_Dipole_Debye | 2.97249 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.684 |
| PM7_LUMO_Energy_ev | -0.405 |
| PM7_COSMO_Area_square_ang | 92.75 |
| PM7_COSMO_Volue_cubic_ang | 74.15 |
| PM7_Electron_Affinity_ev | 0.405 |
| PM7_Ionization_Energy_ev | 10.684 |
| PM7_Energy_Gap_ev | 10.279 |
| PM7_Global_Hardness_ev | 5.1395 |
| PM7_Global_Softness_ev | 0.1945714563673509 |
| PM7_Chemical_Potential_ev | -5.5445 |
| PM7_Electronigativity_ev | 5.5445 |
| PM7_Back_Donation_Energy_ev | -1.284875 |
| PM7_Electrophilicity_ev | 2.9907072915653274 |
| OPENEYE_Name | prop-2-ynal |
| SMILES | C#CC=O |
| Canonical_SMILES | O=CC#C |
| InChI | 1/C3H2O/c1-2-3-4/h1,3H |
| InChI_3D | 1S/C3H2O/c1-2-3-4/h1,3H |
| AuxInfo | 1/0/N:1,2,3,4/rA:6nCCCOHH/rB:t1;s2;d3;s1;s3;/rC:;1,0,0;2,0,0;2.5,-.866,0;-.5,0,0;2.25,.433,0; |
| Duplicates | ChEBI27976 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27976.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27976.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27976.sdf |