| Formula | C2H3N |
| MW | 41.05 |
| InChIKey | NTJMGOWFGQXUDY-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 | 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 | -0.29 |
| logP | -0.4936 |
| PSA | 12.36 |
| MR | 16.625 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 79.30047 |
| PM7_Total_Energy_ev | -469.33039 |
| PM7_Electronic_Energy_ev | -1236.10886 |
| PM7_Dipole_Debye | 2.5684 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -11.418 |
| PM7_LUMO_Energy_ev | 0.071 |
| PM7_COSMO_Area_square_ang | 78.41 |
| PM7_COSMO_Volue_cubic_ang | 60.98 |
| PM7_Electron_Affinity_ev | -0.071 |
| PM7_Ionization_Energy_ev | 11.418 |
| PM7_Energy_Gap_ev | 11.489 |
| PM7_Global_Hardness_ev | 5.7445 |
| PM7_Global_Softness_ev | 0.17407955435634084 |
| PM7_Chemical_Potential_ev | -5.6735 |
| PM7_Electronigativity_ev | 5.6735 |
| PM7_Back_Donation_Energy_ev | -1.436125 |
| PM7_Electrophilicity_ev | 2.801688767516755 |
| OPENEYE_Name | 2~{H}-azirine |
| SMILES | C1=NC1 |
| Canonical_SMILES | C1C=N1 |
| InChI | 1/C2H3N/c1-2-3-1/h1H,2H2 |
| InChI_3D | 1S/C2H3N/c1-2-3-1/h1H,2H2 |
| AuxInfo | 1/0/N:1,2,3/rA:6nCCNHHH/rB:s1;d1s2;s1;s2;s2;/rC:;1,0,0;.5,.8682,0;-.4329,-.2502,0;1.47,.1707,0;1.0866,-.4924,0; |
| Duplicates | ChEBI30970_p0_t1;ChEBI30970_p7_t1;ChEBI30971 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30970_p0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30970_p0_t1.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30970_p0_t1.sdf |