| Formula | Br2 |
| MW | 159.81 |
| InChIKey | GDTBXPJZTBHREO-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 2 |
| Number_Heavy_Atoms | 2 |
| Number_Rings | 0 |
| Number_Bonds | 1 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 2 |
| 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 | 2.07 |
| logP | 1.6912 |
| PSA | 0 |
| MR | 17.854 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 8.85934 |
| PM7_Total_Energy_ev | -444.53922 |
| PM7_Electronic_Energy_ev | -693.78866 |
| PM7_Dipole_Debye | 0 |
| PM7_Point_Group | D*h |
| PM7_HOMO_Energy_ev | -10.437 |
| PM7_LUMO_Energy_ev | -2.109 |
| PM7_COSMO_Area_square_ang | 89.01 |
| PM7_COSMO_Volue_cubic_ang | 73.37 |
| PM7_Electron_Affinity_ev | 2.109 |
| PM7_Ionization_Energy_ev | 10.437 |
| PM7_Energy_Gap_ev | 8.328 |
| PM7_Global_Hardness_ev | 4.164 |
| PM7_Global_Softness_ev | 0.24015369836695485 |
| PM7_Chemical_Potential_ev | -6.273 |
| PM7_Electronigativity_ev | 6.273 |
| PM7_Back_Donation_Energy_ev | -1.041 |
| PM7_Electrophilicity_ev | 4.725087536023055 |
| OPENEYE_Name | molecular bromine |
| SMILES | BrBr |
| Canonical_SMILES | BrBr |
| InChI | 1/Br2/c1-2 |
| InChI_3D | 1S/Br2/c1-2 |
| AuxInfo | 1/0/N:1,2/E:(1,2)/rA:2nBrBr/rB:s1;/rC:;1,0,0; |
| Duplicates | ChEBI29224;ChEBI30074_s0;ChEBI30075_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29224.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29224.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29224.sdf |