| Formula | C2N2O2 |
| MW | 84.03 |
| InChIKey | FJFJIUDBNGPBAV-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 6 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 6 |
| Chiral_Centers | 0 |
| ONatoms | 4 |
| HB_Donor | 0 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 4 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.87 |
| logP | -0.10324 |
| PSA | 66.04 |
| MR | 13.396 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 76.04585 |
| PM7_Total_Energy_ev | -1203.07711 |
| PM7_Electronic_Energy_ev | -3437.5015 |
| PM7_Dipole_Debye | 1.79078 |
| PM7_Point_Group | C2 |
| PM7_HOMO_Energy_ev | -12.183 |
| PM7_LUMO_Energy_ev | -2.809 |
| PM7_COSMO_Area_square_ang | 112.37 |
| PM7_COSMO_Volue_cubic_ang | 93.46 |
| PM7_Electron_Affinity_ev | 2.809 |
| PM7_Ionization_Energy_ev | 12.183 |
| PM7_Energy_Gap_ev | 9.374 |
| PM7_Global_Hardness_ev | 4.687 |
| PM7_Global_Softness_ev | 0.2133560913164071 |
| PM7_Chemical_Potential_ev | -7.496 |
| PM7_Electronigativity_ev | 7.496 |
| PM7_Back_Donation_Energy_ev | -1.17175 |
| PM7_Electrophilicity_ev | 5.994241092383188 |
| OPENEYE_Name | cyano peroxycyanate |
| SMILES | C(#N)OOC#N |
| Canonical_SMILES | N#COOC#N |
| InChI | 1/C2N2O2/c3-1-5-6-2-4 |
| InChI_3D | 1S/C2N2O2/c3-1-5-6-2-4 |
| AuxInfo | 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:6nCCNNOO/rB:;t1;t2;s1;s2s5;/rC:;-2.5,-.866,0;1,0,0;-3.5,-.866,0;-1,0,0;-1.5,-.866,0; |
| Duplicates | ChEBI30064 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30064.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30064.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30064.sdf |