| Formula | C3H4O |
| MW | 56.06 |
| InChIKey | HGINCPLSRVDWNT-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 8 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 7 |
| 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 | 0.66 |
| logP | 0.3713 |
| PSA | 17.07 |
| MR | 16.261 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -14.20783 |
| PM7_Total_Energy_ev | -716.74275 |
| PM7_Electronic_Energy_ev | -2005.88331 |
| PM7_Dipole_Debye | 3.36661 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.293 |
| PM7_LUMO_Energy_ev | -0.552 |
| PM7_COSMO_Area_square_ang | 96.91 |
| PM7_COSMO_Volue_cubic_ang | 79.57 |
| PM7_Electron_Affinity_ev | 0.552 |
| PM7_Ionization_Energy_ev | 10.293 |
| PM7_Energy_Gap_ev | 9.741 |
| PM7_Global_Hardness_ev | 4.8705 |
| PM7_Global_Softness_ev | 0.2053177291859152 |
| PM7_Chemical_Potential_ev | -5.4225 |
| PM7_Electronigativity_ev | 5.4225 |
| PM7_Back_Donation_Energy_ev | -1.217625 |
| PM7_Electrophilicity_ev | 3.0185305666769326 |
| OPENEYE_Name | prop-2-enal |
| SMILES | C=CC=O |
| Canonical_SMILES | C=CC=O |
| InChI | 1/C3H4O/c1-2-3-4/h2-3H,1H2 |
| InChI_3D | 1S/C3H4O/c1-2-3-4/h2-3H,1H2 |
| AuxInfo | 1/0/N:1,2,3,4/rA:8nCCCOHHHH/rB:d1;s2;d3;s1;s1;s2;s3;/rC:;1,0,0;1.5,.866,0;1,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2,.866,0; |
| Duplicates | ChEBI15368 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15368.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15368.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15368.sdf |