| Formula | CHNO |
| MW | 43.03 |
| InChIKey | XLJMAIOERFSOGZ-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 4 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 3 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 1 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.83 |
| logP | -0.16002 |
| PSA | 44.02 |
| MR | 7.5488 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -0.97787 |
| PM7_Total_Energy_ev | -616.56586 |
| PM7_Electronic_Energy_ev | -1294.5582 |
| PM7_Dipole_Debye | 3.31162 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -12.206 |
| PM7_LUMO_Energy_ev | 0.463 |
| PM7_COSMO_Area_square_ang | 71.86 |
| PM7_COSMO_Volue_cubic_ang | 53.12 |
| PM7_Electron_Affinity_ev | -0.463 |
| PM7_Ionization_Energy_ev | 12.206 |
| PM7_Energy_Gap_ev | 12.669 |
| PM7_Global_Hardness_ev | 6.3345 |
| PM7_Global_Softness_ev | 0.15786565632646618 |
| PM7_Chemical_Potential_ev | -5.8715 |
| PM7_Electronigativity_ev | 5.8715 |
| PM7_Back_Donation_Energy_ev | -1.583625 |
| PM7_Electrophilicity_ev | 2.721170751440524 |
| OPENEYE_Name | cyanic acid |
| SMILES | C(#N)O |
| Canonical_SMILES | OC#N |
| InChI | 1/CHNO/c2-1-3/h3H |
| InChI_3D | 1S/CHNO/c2-1-3/h3H |
| AuxInfo | 1/0/N:1,2,3/rA:4nCNOH/rB:t1;s1;s3;/rC:;1,0,0;-1,0,0;-1.25,-.433,0; |
| Duplicates | ChEBI28024;ChEBI29195;ChEBI29808_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28024.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28024.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28024.sdf |