| Formula | C2H3N |
| MW | 41.05 |
| InChIKey | ZHKJHQBOAJQXQR-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 1 |
| Number_Bonds | 6 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 0 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 1 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -1.09 |
| logP | 0.3896 |
| PSA | 12.03 |
| MR | 15.8567 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 155.66749 |
| PM7_Total_Energy_ev | -466.0189 |
| PM7_Electronic_Energy_ev | -1255.02243 |
| PM7_Dipole_Debye | 3.91824 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -9.012 |
| PM7_LUMO_Energy_ev | -1.23 |
| PM7_COSMO_Area_square_ang | 78.12 |
| PM7_COSMO_Volue_cubic_ang | 60.75 |
| PM7_Electron_Affinity_ev | 1.23 |
| PM7_Ionization_Energy_ev | 9.012 |
| PM7_Energy_Gap_ev | 7.782 |
| PM7_Global_Hardness_ev | 3.891 |
| PM7_Global_Softness_ev | 0.2570033410434336 |
| PM7_Chemical_Potential_ev | -5.121 |
| PM7_Electronigativity_ev | 5.121 |
| PM7_Back_Donation_Energy_ev | -0.97275 |
| PM7_Electrophilicity_ev | 3.3699101773323052 |
| OPENEYE_Name | 1~{H}-azirine |
| SMILES | C1=CN1 |
| Canonical_SMILES | C1=CN1 |
| InChI | 1/C2H3N/c1-2-3-1/h1-3H |
| InChI_3D | 1S/C2H3N/c1-2-3-1/h1-3H |
| AuxInfo | 1/0/N:1,2,3/E:(1,2)/rA:6nCCNHHH/rB:d1;s1s2;s1;s2;s3;/rC:;1,0,0;.5,.8682,0;-.4329,-.2502,0;1.4329,-.2502,0;.5,1.3682,0; |
| Duplicates | ChEBI30970_p0_t0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30970_p0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30970_p0_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30970_p0_t0.sdf |