| Formula | C2H3Cl |
| MW | 62.5 |
| InChIKey | BZHJMEDXRYGGRV-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 3 |
| 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 | 1.25 |
| logP | 1.3687 |
| PSA | 0 |
| MR | 16.05 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 5.95821 |
| PM7_Total_Energy_ev | -552.42657 |
| PM7_Electronic_Energy_ev | -1341.11584 |
| PM7_Dipole_Debye | 1.76741 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.385 |
| PM7_LUMO_Energy_ev | 0.271 |
| PM7_COSMO_Area_square_ang | 91.81 |
| PM7_COSMO_Volue_cubic_ang | 75.13 |
| PM7_Electron_Affinity_ev | -0.271 |
| PM7_Ionization_Energy_ev | 10.385 |
| PM7_Energy_Gap_ev | 10.656 |
| PM7_Global_Hardness_ev | 5.328 |
| PM7_Global_Softness_ev | 0.18768768768768768 |
| PM7_Chemical_Potential_ev | -5.057 |
| PM7_Electronigativity_ev | 5.057 |
| PM7_Back_Donation_Energy_ev | -1.332 |
| PM7_Electrophilicity_ev | 2.399891985735736 |
| OPENEYE_Name | chloroethylene |
| SMILES | C=CCl |
| Canonical_SMILES | ClC=C |
| InChI | 1/C2H3Cl/c1-2-3/h2H,1H2 |
| InChI_3D | 1S/C2H3Cl/c1-2-3/h2H,1H2 |
| AuxInfo | 1/0/N:1,2,3/rA:6nCCClHHH/rB:d1;s2;s1;s1;s2;/rC:;1,0,0;1.5,.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0; |
| Duplicates | ChEBI28509;ChEBI82130_m2;ChEBI82549_m1 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28509.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28509.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28509.sdf |