| Formula | Cl3N |
| MW | 120.37 |
| InChIKey | QEHKBHWEUPXBCW-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 4 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 3 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2 |
| logP | 1.7498 |
| PSA | 3.24 |
| MR | 19.398 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 61.08522 |
| PM7_Total_Energy_ev | -983.42108 |
| PM7_Electronic_Energy_ev | -2376.16296 |
| PM7_Dipole_Debye | 1.06492 |
| PM7_Point_Group | C3v |
| PM7_HOMO_Energy_ev | -10.888 |
| PM7_LUMO_Energy_ev | -2.473 |
| PM7_COSMO_Area_square_ang | 114.25 |
| PM7_COSMO_Volue_cubic_ang | 101.63 |
| PM7_Electron_Affinity_ev | 2.473 |
| PM7_Ionization_Energy_ev | 10.888 |
| PM7_Energy_Gap_ev | 8.415 |
| PM7_Global_Hardness_ev | 4.2075 |
| PM7_Global_Softness_ev | 0.23767082590612001 |
| PM7_Chemical_Potential_ev | -6.6805 |
| PM7_Electronigativity_ev | 6.6805 |
| PM7_Back_Donation_Energy_ev | -1.051875 |
| PM7_Electrophilicity_ev | 5.303515181224005 |
| OPENEYE_Name | BLAH |
| SMILES | N(Cl)(Cl)Cl |
| Canonical_SMILES | ClN(Cl)Cl |
| InChI | 1/Cl3N/c1-4(2)3 |
| InChI_3D | 1S/Cl3N/c1-4(2)3 |
| AuxInfo | 1/0/N:2,3,4,1/E:(1,2,3)/rA:4nNClClCl/rB:s1;s1;s1;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0; |
| Duplicates | DB14645 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14645.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14645.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14645.sdf |