| Formula | C2H5NO |
| MW | 59.07 |
| InChIKey | IFYCAQIXDKZDTB-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 9 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 8 |
| 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 | 0.56 |
| logP | 0.7727 |
| PSA | 29.43 |
| MR | 16.466 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 6.15228 |
| PM7_Total_Energy_ev | -792.66796 |
| PM7_Electronic_Energy_ev | -2340.26617 |
| PM7_Dipole_Debye | 2.45066 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.828 |
| PM7_LUMO_Energy_ev | -0.65 |
| PM7_COSMO_Area_square_ang | 97.78 |
| PM7_COSMO_Volue_cubic_ang | 80.56 |
| PM7_Electron_Affinity_ev | 0.65 |
| PM7_Ionization_Energy_ev | 9.828 |
| PM7_Energy_Gap_ev | 9.178 |
| PM7_Global_Hardness_ev | 4.589 |
| PM7_Global_Softness_ev | 0.21791239921551536 |
| PM7_Chemical_Potential_ev | -5.239 |
| PM7_Electronigativity_ev | 5.239 |
| PM7_Back_Donation_Energy_ev | -1.14725 |
| PM7_Electrophilicity_ev | 2.9905339943342777 |
| OPENEYE_Name | nitrosoethane |
| SMILES | CCN=O |
| Canonical_SMILES | CCN=O |
| InChI | 1/C2H5NO/c1-2-3-4/h2H2,1H3 |
| InChI_3D | 1S/C2H5NO/c1-2-3-4/h2H2,1H3 |
| AuxInfo | 1/0/N:1,2,3,4/rA:9nCCNOHHHHH/rB:s1;s2;d3;s1;s1;s1;s2;s2;/rC:;0,1,0;0,2,0;-.866,2.5,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0; |
| Duplicates | DB02646 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02646.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02646.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02646.sdf |