| Formula | C2H3NO |
| MW | 57.05 |
| InChIKey | PFCUZDIEKKTHCH-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 8 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 7 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -1.22 |
| logP | 0.45478 |
| PSA | 44.02 |
| MR | 13.2635 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 48.15804 |
| PM7_Total_Energy_ev | -764.18788 |
| PM7_Electronic_Energy_ev | -1991.26479 |
| PM7_Dipole_Debye | 5.01517 |
| PM7_Point_Group | C3v |
| PM7_HOMO_Energy_ev | -9.713 |
| PM7_LUMO_Energy_ev | 0.744 |
| PM7_COSMO_Area_square_ang | 94.72 |
| PM7_COSMO_Volue_cubic_ang | 73.91 |
| PM7_Electron_Affinity_ev | -0.744 |
| PM7_Ionization_Energy_ev | 9.713 |
| PM7_Energy_Gap_ev | 10.457 |
| PM7_Global_Hardness_ev | 5.2285 |
| PM7_Global_Softness_ev | 0.1912594434350196 |
| PM7_Chemical_Potential_ev | -4.4845 |
| PM7_Electronigativity_ev | 4.4845 |
| PM7_Back_Donation_Energy_ev | -1.307125 |
| PM7_Electrophilicity_ev | 1.9231844936406235 |
| OPENEYE_Name | acetonitrile oxide |
| SMILES | C(#[N+][O-])C |
| Canonical_SMILES | CC#[N]O |
| InChI | 1/C2H3NO/c1-2-3-4/h1H3 |
| InChI_3D | 1S/C2H4NO/c1-2-3-4/h4H,1H3 |
| AuxInfo | 1/0/N:2,1,3,4/CRV:3.5/rA:7nCCN+O-HHH/rB:s1;t1;s3;s2;s2;s2;/rC:;1,0,0;-1,0,0;-2,0,0;1,.5,0;1.5,0,0;1,-.5,0; |
| Duplicates | ChEBI47841_t0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47841_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47841_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47841_t0.sdf |