| Formula | C2H4BrCl |
| MW | 143.41 |
| InChIKey | IBYHHJPAARCAIE-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 | 0 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 0 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.63 |
| logP | 1.6201 |
| PSA | 0 |
| MR | 24.394 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -18.7518 |
| PM7_Total_Energy_ev | -789.27486 |
| PM7_Electronic_Energy_ev | -2262.66507 |
| PM7_Dipole_Debye | 0.45354 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.54 |
| PM7_LUMO_Energy_ev | -0.254 |
| PM7_COSMO_Area_square_ang | 122.25 |
| PM7_COSMO_Volue_cubic_ang | 110.1 |
| PM7_Electron_Affinity_ev | 0.254 |
| PM7_Ionization_Energy_ev | 10.54 |
| PM7_Energy_Gap_ev | 10.286 |
| PM7_Global_Hardness_ev | 5.143 |
| PM7_Global_Softness_ev | 0.19443904335990667 |
| PM7_Chemical_Potential_ev | -5.397 |
| PM7_Electronigativity_ev | 5.397 |
| PM7_Back_Donation_Energy_ev | -1.28575 |
| PM7_Electrophilicity_ev | 2.831772214660704 |
| OPENEYE_Name | 1-bromo-2-chloro-ethane |
| SMILES | C(CBr)Cl |
| Canonical_SMILES | ClCCBr |
| InChI | 1/C2H4BrCl/c3-1-2-4/h1-2H2 |
| InChI_3D | 1S/C2H4BrCl/c3-1-2-4/h1-2H2 |
| AuxInfo | 1/0/N:2,1,4,3/rA:8nCCClBrHHHH/rB:s1;s1;s2;s1;s1;s2;s2;/rC:;0,-1,0;0,1,0;0,-2,0;.5,0,0;-.5,0,0;-.5,-1,0;.5,-1,0; |
| Duplicates | ChEBI19032 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19032.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19032.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19032.sdf |