| Formula | C2H5NO |
| MW | 59.07 |
| InChIKey | IFYCAQIXDKZDTB-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| 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 | 6.14538 |
| PM7_Total_Energy_ev | -792.66826 |
| PM7_Electronic_Energy_ev | -2340.28338 |
| PM7_Dipole_Debye | 2.45005 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.828 |
| PM7_LUMO_Energy_ev | -0.65 |
| PM7_COSMO_Area_square_ang | 97.55 |
| PM7_COSMO_Volue_cubic_ang | 80.59 |
| 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 | C(C)N=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:2,1,3,4/rA:9nCCNOHHHHH/rB:s1;s1;d3;s1;s1;s2;s2;s2;/rC:;1,0,0;-1,0,0;-1.5,-.866,0;0,-.5,0;0,.5,0;1,.5,0;1.5,0,0;1,-.5,0; |
| Duplicates | ChEBI28465_t1;ChEBI50718_t1;ChEBI50719_t1;ChEBI50722 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28465_t1.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28465_t1.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28465_t1.sdf |