| Formula | HBrO2 |
| MW | 112.91 |
| InChIKey | PQZHJQDTAMHWKF-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 4 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 3 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.01 |
| logP | 0.7859 |
| PSA | 29.46 |
| MR | 12.6408 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 3.26586 |
| PM7_Total_Energy_ev | -822.67649 |
| PM7_Electronic_Energy_ev | -1741.70225 |
| PM7_Dipole_Debye | 1.52599 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.295 |
| PM7_LUMO_Energy_ev | -1.367 |
| PM7_COSMO_Area_square_ang | 85.67 |
| PM7_COSMO_Volue_cubic_ang | 68.32 |
| PM7_Electron_Affinity_ev | 1.367 |
| PM7_Ionization_Energy_ev | 10.295 |
| PM7_Energy_Gap_ev | 8.928 |
| PM7_Global_Hardness_ev | 4.464 |
| PM7_Global_Softness_ev | 0.22401433691756273 |
| PM7_Chemical_Potential_ev | -5.831 |
| PM7_Electronigativity_ev | 5.831 |
| PM7_Back_Donation_Energy_ev | -1.116 |
| PM7_Electrophilicity_ev | 3.8083065636200715 |
| OPENEYE_Name | hydroxy hypobromite |
| SMILES | OOBr |
| Canonical_SMILES | OOBr |
| InChI | 1/BrHO2/c1-3-2/h2H |
| InChI_3D | 1S/BrHO2/c1-3-2/h2H |
| AuxInfo | 1/0/N:3,1,2/rA:4nOOBrH/rB:s1;s2;s1;/rC:;1,0,0;1.5,.866,0;-.25,-.433,0; |
| Duplicates | ChEBI29875_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29875_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29875_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29875_s0.sdf |