| Formula | CH2Br2 |
| MW | 173.83 |
| InChIKey | FJBFPHVGVWTDIP-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 5 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 4 |
| 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 | 1.91 |
| logP | 1.7337 |
| PSA | 0 |
| MR | 22.661 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 0.87678 |
| PM7_Total_Energy_ev | -594.64198 |
| PM7_Electronic_Energy_ev | -1362.76463 |
| PM7_Dipole_Debye | 1.62626 |
| PM7_Point_Group | C2v |
| PM7_HOMO_Energy_ev | -10.398 |
| PM7_LUMO_Energy_ev | -0.155 |
| PM7_COSMO_Area_square_ang | 108.26 |
| PM7_COSMO_Volue_cubic_ang | 95.05 |
| PM7_Electron_Affinity_ev | 0.155 |
| PM7_Ionization_Energy_ev | 10.398 |
| PM7_Energy_Gap_ev | 10.243 |
| PM7_Global_Hardness_ev | 5.1215 |
| PM7_Global_Softness_ev | 0.19525529629991215 |
| PM7_Chemical_Potential_ev | -5.2765 |
| PM7_Electronigativity_ev | 5.2765 |
| PM7_Back_Donation_Energy_ev | -1.280375 |
| PM7_Electrophilicity_ev | 2.718095504246803 |
| OPENEYE_Name | dibromomethane |
| SMILES | C(Br)Br |
| Canonical_SMILES | BrCBr |
| InChI | 1/CH2Br2/c2-1-3/h1H2 |
| InChI_3D | 1S/CH2Br2/c2-1-3/h1H2 |
| AuxInfo | 1/0/N:1,2,3/E:(2,3)/rA:5nCBrBrHH/rB:s1;s1;s1;s1;/rC:;0,-1,0;0,1,0;.5,0,0;-.5,0,0; |
| Duplicates | ChEBI47077 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47077.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47077.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47077.sdf |