| Formula | C2H3NO |
| MW | 57.05 |
| InChIKey | JYQQWQJCEUMXQZ-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 6 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 4 |
| 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 | -0.09 |
| logP | 0.11388 |
| PSA | 33.02 |
| MR | 12.562 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 1.7901 |
| PM7_Total_Energy_ev | -766.20055 |
| PM7_Electronic_Energy_ev | -2078.16043 |
| PM7_Dipole_Debye | 4.0045 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -11.413 |
| PM7_LUMO_Energy_ev | 0.215 |
| PM7_COSMO_Area_square_ang | 93.33 |
| PM7_COSMO_Volue_cubic_ang | 74.91 |
| PM7_Electron_Affinity_ev | -0.215 |
| PM7_Ionization_Energy_ev | 11.413 |
| PM7_Energy_Gap_ev | 11.628 |
| PM7_Global_Hardness_ev | 5.814 |
| PM7_Global_Softness_ev | 0.1719986240110079 |
| PM7_Chemical_Potential_ev | -5.599 |
| PM7_Electronigativity_ev | 5.599 |
| PM7_Back_Donation_Energy_ev | -1.4535 |
| PM7_Electrophilicity_ev | 2.6959753181974544 |
| OPENEYE_Name | methyl cyanate |
| SMILES | C(#N)OC |
| Canonical_SMILES | COC#N |
| InChI | 1/C2H3NO/c1-4-2-3/h1H3 |
| InChI_3D | 1S/C2H3NO/c1-4-2-3/h1H3 |
| AuxInfo | 1/0/N:2,1,3,4/rA:7nCCNOHHH/rB:;t1;s1s2;s2;s2;s2;/rC:;-1.5,.866,0;1,0,0;-1,0,0;-1.933,.616,0;-1.067,1.116,0;-1.75,1.299,0; |
| Duplicates | ChEBI38907 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38907.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38907.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38907.sdf |