| Formula | CH2BrCl |
| MW | 129.38 |
| InChIKey | JPOXNPPZZKNXOV-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 | 1.73 |
| logP | 1.5776 |
| PSA | 0 |
| MR | 19.587 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -7.70391 |
| PM7_Total_Energy_ev | -639.05133 |
| PM7_Electronic_Energy_ev | -1451.99503 |
| PM7_Dipole_Debye | 1.86983 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.594 |
| PM7_LUMO_Energy_ev | -0.083 |
| PM7_COSMO_Area_square_ang | 102.84 |
| PM7_COSMO_Volue_cubic_ang | 88.45 |
| PM7_Electron_Affinity_ev | 0.083 |
| PM7_Ionization_Energy_ev | 10.594 |
| PM7_Energy_Gap_ev | 10.511 |
| PM7_Global_Hardness_ev | 5.2555 |
| PM7_Global_Softness_ev | 0.19027685282085435 |
| PM7_Chemical_Potential_ev | -5.3385 |
| PM7_Electronigativity_ev | 5.3385 |
| PM7_Back_Donation_Energy_ev | -1.313875 |
| PM7_Electrophilicity_ev | 2.7114054086195414 |
| OPENEYE_Name | bromo(chloro)methane |
| SMILES | C(Cl)Br |
| Canonical_SMILES | ClCBr |
| InChI | 1/CH2BrCl/c2-1-3/h1H2 |
| InChI_3D | 1S/CH2BrCl/c2-1-3/h1H2 |
| AuxInfo | 1/0/N:1,3,2/rA:5nCClBrHH/rB:s1;s1;s1;s1;/rC:;0,-1,0;0,1,0;.5,0,0;-.5,0,0; |
| Duplicates | ChEBI17194 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17194.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17194.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17194.sdf |