| Formula | CH3N |
| MW | 29.04 |
| InChIKey | WDWDWGRYHDPSDS-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 5 |
| Number_Heavy_Atoms | 2 |
| Number_Rings | 0 |
| Number_Bonds | 4 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| 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 | -0.2 |
| logP | 0.3655 |
| PSA | 23.85 |
| MR | 10.5117 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 25.37652 |
| PM7_Total_Energy_ev | -348.56831 |
| PM7_Electronic_Energy_ev | -766.55281 |
| PM7_Dipole_Debye | 2.58753 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.673 |
| PM7_LUMO_Energy_ev | 0.543 |
| PM7_COSMO_Area_square_ang | 65.98 |
| PM7_COSMO_Volue_cubic_ang | 47.59 |
| PM7_Electron_Affinity_ev | -0.543 |
| PM7_Ionization_Energy_ev | 10.673 |
| PM7_Energy_Gap_ev | 11.216 |
| PM7_Global_Hardness_ev | 5.608 |
| PM7_Global_Softness_ev | 0.1783166904422254 |
| PM7_Chemical_Potential_ev | -5.065 |
| PM7_Electronigativity_ev | 5.065 |
| PM7_Back_Donation_Energy_ev | -1.402 |
| PM7_Electrophilicity_ev | 2.2872882489301 |
| OPENEYE_Name | methanimine |
| SMILES | C=N |
| Canonical_SMILES | C=N |
| InChI | 1/CH3N/c1-2/h2H,1H2 |
| InChI_3D | 1S/CH3N/c1-2/h2H,1H2 |
| AuxInfo | 1/0/N:1,2/rA:5nCNHHH/rB:d1;s1;s1;s2;/rC:;1,0,0;-.25,-.433,0;-.25,.433,0;1.25,.433,0; |
| Duplicates | ChEBI38220 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38220.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38220.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38220.sdf |