| Formula | CH3NO |
| MW | 45.04 |
| InChIKey | ZHNUHDYFZUAESO-IBIRENAJNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.63 |
| logP | 0.2512 |
| PSA | 44.08 |
| MR | 12.0835 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -16.4239 |
| PM7_Total_Energy_ev | -643.89291 |
| PM7_Electronic_Energy_ev | -1552.66382 |
| PM7_Dipole_Debye | 4.52435 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.784 |
| PM7_LUMO_Energy_ev | 0.8 |
| PM7_COSMO_Area_square_ang | 76.29 |
| PM7_COSMO_Volue_cubic_ang | 57.24 |
| PM7_Electron_Affinity_ev | -0.8 |
| PM7_Ionization_Energy_ev | 10.784 |
| PM7_Energy_Gap_ev | 11.584 |
| PM7_Global_Hardness_ev | 5.792 |
| PM7_Global_Softness_ev | 0.17265193370165746 |
| PM7_Chemical_Potential_ev | -4.992 |
| PM7_Electronigativity_ev | 4.992 |
| PM7_Back_Donation_Energy_ev | -1.448 |
| PM7_Electrophilicity_ev | 2.1512486187845306 |
| OPENEYE_Name | methanimidic acid |
| SMILES | C(=N)O |
| Canonical_SMILES | OC=N |
| InChI | 1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2-3H |
| InChI_3D | 1S/CH3NO/c2-1-3/h1H,(H2,2,3) |
| AuxInfo | 1/1/N:1,2,3/F:m/rA:6nCNOHHH/rB:w1;s1;s1;s2;s3;/rC:;-.5,-.866,0;-.5,.866,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0; |
| Duplicates | ChEBI48431_s0_t0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48431_s0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48431_s0_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48431_s0_t0.sdf |