| Formula | CH3Br |
| MW | 94.94 |
| InChIKey | GZUXJHMPEANEGY-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 5 |
| Number_Heavy_Atoms | 2 |
| Number_Rings | 0 |
| Number_Bonds | 4 |
| 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 | 1.13 |
| logP | 1.0111 |
| PSA | 0 |
| MR | 14.791 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -7.40909 |
| PM7_Total_Energy_ev | -385.87177 |
| PM7_Electronic_Energy_ev | -811.5342 |
| PM7_Dipole_Debye | 1.76784 |
| PM7_Point_Group | C3v |
| PM7_HOMO_Energy_ev | -10.207 |
| PM7_LUMO_Energy_ev | 0.608 |
| PM7_COSMO_Area_square_ang | 82.68 |
| PM7_COSMO_Volue_cubic_ang | 65.98 |
| PM7_Electron_Affinity_ev | -0.608 |
| PM7_Ionization_Energy_ev | 10.207 |
| PM7_Energy_Gap_ev | 10.815 |
| PM7_Global_Hardness_ev | 5.4075 |
| PM7_Global_Softness_ev | 0.18492834026814609 |
| PM7_Chemical_Potential_ev | -4.7995 |
| PM7_Electronigativity_ev | 4.7995 |
| PM7_Back_Donation_Energy_ev | -1.351875 |
| PM7_Electrophilicity_ev | 2.129930674988442 |
| OPENEYE_Name | bromomethane |
| SMILES | CBr |
| Canonical_SMILES | CBr |
| InChI | 1/CH3Br/c1-2/h1H3 |
| InChI_3D | 1S/CH3Br/c1-2/h1H3 |
| AuxInfo | 1/0/N:1,2/rA:5nCBrHHH/rB:s1;s1;s1;s1;/rC:;0,1,0;.5,0,0;0,-.5,0;-.5,0,0; |
| Duplicates | ChEBI39275 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39275.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39275.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39275.sdf |