| Formula | C3H2N2 |
| MW | 66.06 |
| InChIKey | CUONGYYJJVDODC-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 5 |
| Number_Rings | 0 |
| Number_Bonds | 6 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 5 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 0 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.28 |
| logP | 0.42366 |
| PSA | 47.58 |
| MR | 16.033 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 58.76025 |
| PM7_Total_Energy_ev | -766.56234 |
| PM7_Electronic_Energy_ev | -2198.52371 |
| PM7_Dipole_Debye | 3.66177 |
| PM7_Point_Group | C2v |
| PM7_HOMO_Energy_ev | -13.133 |
| PM7_LUMO_Energy_ev | 0.227 |
| PM7_COSMO_Area_square_ang | 107.56 |
| PM7_COSMO_Volue_cubic_ang | 89.45 |
| PM7_Electron_Affinity_ev | -0.227 |
| PM7_Ionization_Energy_ev | 13.133 |
| PM7_Energy_Gap_ev | 13.36 |
| PM7_Global_Hardness_ev | 6.68 |
| PM7_Global_Softness_ev | 0.1497005988023952 |
| PM7_Chemical_Potential_ev | -6.453 |
| PM7_Electronigativity_ev | 6.453 |
| PM7_Back_Donation_Energy_ev | -1.67 |
| PM7_Electrophilicity_ev | 3.1168569610778443 |
| OPENEYE_Name | propanedinitrile |
| SMILES | C(#N)CC#N |
| Canonical_SMILES | N#CCC#N |
| InChI | 1/C3H2N2/c4-2-1-3-5/h1H2 |
| InChI_3D | 1S/C3H2N2/c4-2-1-3-5/h1H2 |
| AuxInfo | 1/0/N:3,1,2,4,5/E:(2,3)(4,5)/rA:7nCCCNNHH/rB:;s1s2;t1;t2;s3;s3;/rC:;2,0,0;1,0,0;-1,0,0;3,0,0;1,.5,0;1,-.5,0; |
| Duplicates | ChEBI33186 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33186.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33186.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33186.sdf |