| Formula | CH5NO |
| MW | 47.06 |
| InChIKey | GMPKIPWJBDOURN-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 8 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 7 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 1 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.6 |
| logP | 0.2068 |
| PSA | 35.25 |
| MR | 10.7134 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -14.56231 |
| PM7_Total_Energy_ev | -670.46857 |
| PM7_Electronic_Energy_ev | -1814.09882 |
| PM7_Dipole_Debye | 0.62311 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.255 |
| PM7_LUMO_Energy_ev | 1.609 |
| PM7_COSMO_Area_square_ang | 83.96 |
| PM7_COSMO_Volue_cubic_ang | 64.58 |
| PM7_Electron_Affinity_ev | -1.609 |
| PM7_Ionization_Energy_ev | 10.255 |
| PM7_Energy_Gap_ev | 11.864 |
| PM7_Global_Hardness_ev | 5.932 |
| PM7_Global_Softness_ev | 0.16857720836142953 |
| PM7_Chemical_Potential_ev | -4.323 |
| PM7_Electronigativity_ev | 4.323 |
| PM7_Back_Donation_Energy_ev | -1.483 |
| PM7_Electrophilicity_ev | 1.575213165879973 |
| OPENEYE_Name | ~{O}-methylhydroxylamine |
| SMILES | CON |
| Canonical_SMILES | CON |
| InChI | 1/CH5NO/c1-3-2/h2H2,1H3 |
| InChI_3D | 1S/CH5NO/c1-3-2/h2H2,1H3 |
| AuxInfo | 1/0/N:1,2,3/rA:8nCNOHHHHH/rB:;s1s2;s1;s1;s1;s2;s2;/rC:;-.866,1.5,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1.299,1.25,0;-.866,2,0; |
| Duplicates | ChEBI192842 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192842.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192842.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192842.sdf |