| Formula | C2H2Cl2 |
| MW | 96.94 |
| InChIKey | LGXVIGDEPROXKC-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 1 |
| 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 | 2.37 |
| logP | 1.9352 |
| PSA | 0 |
| MR | 20.846 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 1.58061 |
| PM7_Total_Energy_ev | -805.78139 |
| PM7_Electronic_Energy_ev | -2092.97185 |
| PM7_Dipole_Debye | 1.60849 |
| PM7_Point_Group | C2v |
| PM7_HOMO_Energy_ev | -10.49 |
| PM7_LUMO_Energy_ev | -0.228 |
| PM7_COSMO_Area_square_ang | 111.67 |
| PM7_COSMO_Volue_cubic_ang | 97.9 |
| PM7_Electron_Affinity_ev | 0.228 |
| PM7_Ionization_Energy_ev | 10.49 |
| PM7_Energy_Gap_ev | 10.262 |
| PM7_Global_Hardness_ev | 5.131 |
| PM7_Global_Softness_ev | 0.19489378288832587 |
| PM7_Chemical_Potential_ev | -5.359 |
| PM7_Electronigativity_ev | 5.359 |
| PM7_Back_Donation_Energy_ev | -1.28275 |
| PM7_Electrophilicity_ev | 2.7985656792048332 |
| OPENEYE_Name | 1,1-dichloroethylene |
| SMILES | C=C(Cl)Cl |
| Canonical_SMILES | ClC(=C)Cl |
| InChI | 1/C2H2Cl2/c1-2(3)4/h1H2 |
| InChI_3D | 1S/C2H2Cl2/c1-2(3)4/h1H2 |
| AuxInfo | 1/0/N:1,2,3,4/E:(3,4)/rA:6nCCClClHH/rB:d1;s2;s2;s1;s1;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0;-.25,-.433,0;-.25,.433,0; |
| Duplicates | ChEBI34031;ChEBI82130_m1 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34031.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34031.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34031.sdf |