| Formula | C3H3NO |
| MW | 69.06 |
| InChIKey | ZCQWOFVYLHDMMC-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 8 |
| Number_Heavy_Atoms | 5 |
| Number_Rings | 1 |
| Number_Bonds | 8 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 0 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 0 |
| 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 | -0.02 |
| logP | 0.6746 |
| PSA | 26.03 |
| MR | 16.503 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 3.01029 |
| PM7_Total_Energy_ev | -889.24799 |
| PM7_Electronic_Energy_ev | -2833.06205 |
| PM7_Dipole_Debye | 2.09695 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.173 |
| PM7_LUMO_Energy_ev | -0.087 |
| PM7_COSMO_Area_square_ang | 96.43 |
| PM7_COSMO_Volue_cubic_ang | 81.65 |
| PM7_Electron_Affinity_ev | 0.087 |
| PM7_Ionization_Energy_ev | 10.173 |
| PM7_Energy_Gap_ev | 10.086 |
| PM7_Global_Hardness_ev | 5.043 |
| PM7_Global_Softness_ev | 0.198294665873488 |
| PM7_Chemical_Potential_ev | -5.13 |
| PM7_Electronigativity_ev | 5.13 |
| PM7_Back_Donation_Energy_ev | -1.26075 |
| PM7_Electrophilicity_ev | 2.6092504461629984 |
| OPENEYE_Name | oxazole |
| SMILES | c1cocn1 |
| Canonical_SMILES | c1ncco1 |
| InChI | 1/C3H3NO/c1-2-5-3-4-1/h1-3H |
| InChI_3D | 1S/C3H3NO/c1-2-5-3-4-1/h1-3H |
| AuxInfo | 1/0/N:1,2,3,4,5/rA:8nCCCNOHHH/rB:d1;;s1d3;s2s3;s1;s2;s3;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0; |
| Duplicates | ChEBI35597 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35597.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35597.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35597.sdf |