| Formula | C2H5N |
| MW | 43.07 |
| InChIKey | NOWKCMXCCJGMRR-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 8 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 1 |
| Number_Bonds | 8 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 0 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 1 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.51 |
| logP | -0.0816 |
| PSA | 21.94 |
| MR | 16.3307 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 34.97141 |
| PM7_Total_Energy_ev | -497.91057 |
| PM7_Electronic_Energy_ev | -1483.39717 |
| PM7_Dipole_Debye | 2.2848 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.29 |
| PM7_LUMO_Energy_ev | 2.344 |
| PM7_COSMO_Area_square_ang | 83.29 |
| PM7_COSMO_Volue_cubic_ang | 65.73 |
| PM7_Electron_Affinity_ev | -2.344 |
| PM7_Ionization_Energy_ev | 10.29 |
| PM7_Energy_Gap_ev | 12.634 |
| PM7_Global_Hardness_ev | 6.317 |
| PM7_Global_Softness_ev | 0.1583029919265474 |
| PM7_Chemical_Potential_ev | -3.973 |
| PM7_Electronigativity_ev | 3.973 |
| PM7_Back_Donation_Energy_ev | -1.57925 |
| PM7_Electrophilicity_ev | 1.2493849137248694 |
| OPENEYE_Name | aziridine |
| SMILES | C1CN1 |
| Canonical_SMILES | N1CC1 |
| InChI | 1/C2H5N/c1-2-3-1/h3H,1-2H2 |
| InChI_3D | 1S/C2H5N/c1-2-3-1/h3H,1-2H2 |
| AuxInfo | 1/0/N:1,2,3/E:(1,2)/rA:8nCCNHHHHH/rB:s1;s1s2;s1;s1;s2;s2;s3;/rC:;1,0,0;.5,.8682,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;.5,1.3682,0; |
| Duplicates | ChEBI30969_p0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30969_p0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30969_p0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30969_p0.sdf |