| Formula | C3HN3 |
| MW | 79.06 |
| InChIKey | YKUHPXMDZYYZBQ-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 6 |
| Number_Rings | 0 |
| Number_Bonds | 6 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 3 |
| HB_Donor | 0 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.62 |
| logP | 0.15306 |
| PSA | 71.43 |
| MR | 19.6237 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 101.79968 |
| PM7_Total_Energy_ev | -937.93995 |
| PM7_Electronic_Energy_ev | -2839.27473 |
| PM7_Dipole_Debye | 2.2354 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -12.446 |
| PM7_LUMO_Energy_ev | -1.981 |
| PM7_COSMO_Area_square_ang | 117.58 |
| PM7_COSMO_Volue_cubic_ang | 99.95 |
| PM7_Electron_Affinity_ev | 1.981 |
| PM7_Ionization_Energy_ev | 12.446 |
| PM7_Energy_Gap_ev | 10.465 |
| PM7_Global_Hardness_ev | 5.2325 |
| PM7_Global_Softness_ev | 0.19111323459149546 |
| PM7_Chemical_Potential_ev | -7.2135 |
| PM7_Electronigativity_ev | 7.2135 |
| PM7_Back_Donation_Energy_ev | -1.308125 |
| PM7_Electrophilicity_ev | 4.972248662207358 |
| OPENEYE_Name | 2-iminopropanedinitrile |
| SMILES | C(#N)C(=N)C#N |
| Canonical_SMILES | N#CC(=N)C#N |
| InChI | 1/C3HN3/c4-1-3(6)2-5/h6H |
| InChI_3D | 1S/C3HN3/c4-1-3(6)2-5/h6H |
| AuxInfo | 1/0/N:1,2,3,4,5,6/E:(1,2)(4,5)/rA:7nCCCNNNH/rB:;s1s2;t1;t2;d3;s6;/rC:;1.5,.866,0;1,0,0;-1,0,0;2,1.7321,0;1.5,-.866,0;2,-.866,0; |
| Duplicates | ChEBI33188 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33188.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33188.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33188.sdf |