| Formula | C2Cl2 |
| MW | 94.93 |
| InChIKey | ZMJOVJSTYLQINE-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 4 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 3 |
| Rotat_Bonds | 0 |
| 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 | 1.47 |
| logP | 1.3824 |
| PSA | 0 |
| MR | 19.482 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 73.52026 |
| PM7_Total_Energy_ev | -776.51804 |
| PM7_Electronic_Energy_ev | -1713.51973 |
| PM7_Dipole_Debye | 0.00014 |
| PM7_Point_Group | D*h |
| PM7_HOMO_Energy_ev | -10.762 |
| PM7_LUMO_Energy_ev | -0.75 |
| PM7_COSMO_Area_square_ang | 111.71 |
| PM7_COSMO_Volue_cubic_ang | 93.6 |
| PM7_Electron_Affinity_ev | 0.75 |
| PM7_Ionization_Energy_ev | 10.762 |
| PM7_Energy_Gap_ev | 10.012 |
| PM7_Global_Hardness_ev | 5.006 |
| PM7_Global_Softness_ev | 0.1997602876548142 |
| PM7_Chemical_Potential_ev | -5.756 |
| PM7_Electronigativity_ev | 5.756 |
| PM7_Back_Donation_Energy_ev | -1.2515 |
| PM7_Electrophilicity_ev | 3.3091825809029163 |
| OPENEYE_Name | 1,2-dichloroacetylene |
| SMILES | C(#CCl)Cl |
| Canonical_SMILES | ClC#CCl |
| InChI | 1/C2Cl2/c3-1-2-4 |
| InChI_3D | 1S/C2Cl2/c3-1-2-4 |
| AuxInfo | 1/0/N:1,2,3,4/E:(1,2)(3,4)/rA:4nCCClCl/rB:t1;s1;s2;/rC:;1,0,0;-1,0,0;2,0,0; |
| Duplicates | ChEBI4503 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4503.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4503.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4503.sdf |