| Formula | C2H5Br |
| MW | 108.97 |
| InChIKey | RDHPKYGYEGBMSE-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 8 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 7 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 3 |
| 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 | 1.52 |
| logP | 1.4012 |
| PSA | 0 |
| MR | 19.598 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -13.67439 |
| PM7_Total_Energy_ev | -535.89897 |
| PM7_Electronic_Energy_ev | -1505.4785 |
| PM7_Dipole_Debye | 2.10249 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.117 |
| PM7_LUMO_Energy_ev | 0.651 |
| PM7_COSMO_Area_square_ang | 101.56 |
| PM7_COSMO_Volue_cubic_ang | 87.09 |
| PM7_Electron_Affinity_ev | -0.651 |
| PM7_Ionization_Energy_ev | 10.117 |
| PM7_Energy_Gap_ev | 10.768 |
| PM7_Global_Hardness_ev | 5.384 |
| PM7_Global_Softness_ev | 0.18573551263001487 |
| PM7_Chemical_Potential_ev | -4.733 |
| PM7_Electronigativity_ev | 4.733 |
| PM7_Back_Donation_Energy_ev | -1.346 |
| PM7_Electrophilicity_ev | 2.0803574479940563 |
| OPENEYE_Name | bromoethane |
| SMILES | CCBr |
| Canonical_SMILES | CCBr |
| InChI | 1/C2H5Br/c1-2-3/h2H2,1H3 |
| InChI_3D | 1S/C2H5Br/c1-2-3/h2H2,1H3 |
| AuxInfo | 1/0/N:1,2,3/rA:8nCCBrHHHHH/rB:s1;s2;s1;s1;s1;s2;s2;/rC:;0,1,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;.5,1,0;-.5,1,0; |
| Duplicates | ChEBI47232 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47232.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47232.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47232.sdf |