| Formula | C2H3NO |
| MW | 57.05 |
| InChIKey | HAMGRBXTJNITHG-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 6 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 0 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.98 |
| logP | -0.048 |
| PSA | 29.43 |
| MR | 13.9855 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -10.66168 |
| PM7_Total_Energy_ev | -766.74115 |
| PM7_Electronic_Energy_ev | -2072.47901 |
| PM7_Dipole_Debye | 2.72689 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.786 |
| PM7_LUMO_Energy_ev | -0.013 |
| PM7_COSMO_Area_square_ang | 91.19 |
| PM7_COSMO_Volue_cubic_ang | 72.95 |
| PM7_Electron_Affinity_ev | 0.013 |
| PM7_Ionization_Energy_ev | 10.786 |
| PM7_Energy_Gap_ev | 10.773 |
| PM7_Global_Hardness_ev | 5.3865 |
| PM7_Global_Softness_ev | 0.185649308456326 |
| PM7_Chemical_Potential_ev | -5.3995 |
| PM7_Electronigativity_ev | 5.3995 |
| PM7_Back_Donation_Energy_ev | -1.346625 |
| PM7_Electrophilicity_ev | 2.7062656873665647 |
| OPENEYE_Name | methylimino(oxo)methane |
| SMILES | C(=NC)=O |
| Canonical_SMILES | CN=C=O |
| InChI | 1/C2H3NO/c1-3-2-4/h1H3 |
| InChI_3D | 1S/C2H3NO/c1-3-2-4/h1H3 |
| AuxInfo | 1/0/N:2,1,3,4/rA:7nCCNOHHH/rB:;d1s2;d1;s2;s2;s2;/rC:;1.5,.866,0;1,0,0;-1,0,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0; |
| Duplicates | DB12765 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12765.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12765.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12765.sdf |