| Formula | C3H7Br |
| MW | 122.99 |
| InChIKey | CYNYIHKIEHGYOZ-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 11 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 10 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 4 |
| 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 | 2.02 |
| logP | 1.7913 |
| PSA | 0 |
| MR | 24.405 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -18.61427 |
| PM7_Total_Energy_ev | -685.85825 |
| PM7_Electronic_Energy_ev | -2318.93684 |
| PM7_Dipole_Debye | 2.19382 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.121 |
| PM7_LUMO_Energy_ev | 0.632 |
| PM7_COSMO_Area_square_ang | 121.6 |
| PM7_COSMO_Volue_cubic_ang | 108.9 |
| PM7_Electron_Affinity_ev | -0.632 |
| PM7_Ionization_Energy_ev | 10.121 |
| PM7_Energy_Gap_ev | 10.753 |
| PM7_Global_Hardness_ev | 5.3765 |
| PM7_Global_Softness_ev | 0.18599460615642147 |
| PM7_Chemical_Potential_ev | -4.7445 |
| PM7_Electronigativity_ev | 4.7445 |
| PM7_Back_Donation_Energy_ev | -1.344125 |
| PM7_Electrophilicity_ev | 2.093395354784711 |
| OPENEYE_Name | 1-bromopropane |
| SMILES | CCCBr |
| Canonical_SMILES | CCCBr |
| InChI | 1/C3H7Br/c1-2-3-4/h2-3H2,1H3 |
| InChI_3D | 1S/C3H7Br/c1-2-3-4/h2-3H2,1H3 |
| AuxInfo | 1/0/N:1,2,3,4/rA:11nCCCBrHHHHHHH/rB:s1;s2;s3;s1;s1;s1;s2;s2;s3;s3;/rC:;0,1,0;0,2,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;.5,1,0;-.5,1,0;.5,2,0;-.5,2,0; |
| Duplicates | ChEBI47105 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47105.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47105.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47105.sdf |