| Formula | CH2NO |
| MW | 44.03 |
| InChIKey | UXKUODQYLDZXDL-NVCKHJBONA-O |
| Entry_Date | 2023-11-01 |
| Net_Charge | 1 |
| Number_Atoms | 5 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 4 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.59 |
| logP | 0.06468 |
| PSA | 44.02 |
| MR | 8.4565 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 226.75389 |
| PM7_Total_Energy_ev | -620.0181 |
| PM7_Electronic_Energy_ev | -1405.88559 |
| PM7_Dipole_Debye | 2.40022 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -18.251 |
| PM7_LUMO_Energy_ev | -7.599 |
| PM7_COSMO_Area_square_ang | 76.14 |
| PM7_COSMO_Volue_cubic_ang | 56.11 |
| PM7_Electron_Affinity_ev | 7.599 |
| PM7_Ionization_Energy_ev | 18.251 |
| PM7_Energy_Gap_ev | 10.652 |
| PM7_Global_Hardness_ev | 5.326 |
| PM7_Global_Softness_ev | 0.1877581674802854 |
| PM7_Chemical_Potential_ev | -12.925 |
| PM7_Electronigativity_ev | 12.925 |
| PM7_Back_Donation_Energy_ev | -1.3315 |
| PM7_Electrophilicity_ev | 15.683029008636876 |
| OPENEYE_Name | hydroxy(methylidyne)ammonium |
| SMILES | C#[N+]O |
| Canonical_SMILES | O[N]#C |
| InChI | 1/CHNO/c1-2-3/h1H/p+1/fCH2NO/h3H/q+1 |
| InChI_3D | 1S/CH2NO/c1-2-3/h1,3H |
| AuxInfo | 1/1/N:1,2,3/F:m/CRV:2+1,3-1/rA:5nCN+OHH/rB:t1;s2;s1;s3;/rC:;1,0,0;2,0,0;-.5,0,0;2.25,.433,0; |
| Duplicates | ChEBI29811 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29811.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29811.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29811.sdf |