| Formula | C2H3BrO |
| MW | 122.95 |
| InChIKey | NMPVEAUIHMEAQP-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 6 |
| 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 | 0.62 |
| logP | 0.5802 |
| PSA | 17.07 |
| MR | 19.798 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -31.55483 |
| PM7_Total_Energy_ev | -803.52724 |
| PM7_Electronic_Energy_ev | -2148.9081 |
| PM7_Dipole_Debye | 2.11665 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.483 |
| PM7_LUMO_Energy_ev | -0.471 |
| PM7_COSMO_Area_square_ang | 106.92 |
| PM7_COSMO_Volue_cubic_ang | 92.17 |
| PM7_Electron_Affinity_ev | 0.471 |
| PM7_Ionization_Energy_ev | 10.483 |
| PM7_Energy_Gap_ev | 10.012 |
| PM7_Global_Hardness_ev | 5.006 |
| PM7_Global_Softness_ev | 0.1997602876548142 |
| PM7_Chemical_Potential_ev | -5.477 |
| PM7_Electronigativity_ev | 5.477 |
| PM7_Back_Donation_Energy_ev | -1.2515 |
| PM7_Electrophilicity_ev | 2.9961575109868157 |
| OPENEYE_Name | 2-bromoacetaldehyde |
| SMILES | C(=O)CBr |
| Canonical_SMILES | BrCC=O |
| InChI | 1/C2H3BrO/c3-1-2-4/h2H,1H2 |
| InChI_3D | 1S/C2H3BrO/c3-1-2-4/h2H,1H2 |
| AuxInfo | 1/0/N:2,1,4,3/rA:7nCCOBrHHH/rB:s1;d1;s2;s1;s2;s2;/rC:;-.5,-.866,0;1,0,0;-1,-1.7321,0;-.25,.433,0;-.933,-.616,0;-.067,-1.116,0; |
| Duplicates | ChEBI34263 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34263.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34263.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34263.sdf |