| Formula | C3H5N |
| MW | 55.08 |
| InChIKey | FVSKHRXBFJPNKK-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 9 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 8 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.52 |
| logP | 0.91998 |
| PSA | 23.79 |
| MR | 16.284 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 14.30763 |
| PM7_Total_Energy_ev | -621.90006 |
| PM7_Electronic_Energy_ev | -1919.01198 |
| PM7_Dipole_Debye | 3.90591 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -12.367 |
| PM7_LUMO_Energy_ev | 1.191 |
| PM7_COSMO_Area_square_ang | 101.63 |
| PM7_COSMO_Volue_cubic_ang | 84.76 |
| PM7_Electron_Affinity_ev | -1.191 |
| PM7_Ionization_Energy_ev | 12.367 |
| PM7_Energy_Gap_ev | 13.558 |
| PM7_Global_Hardness_ev | 6.779 |
| PM7_Global_Softness_ev | 0.1475143826523086 |
| PM7_Chemical_Potential_ev | -5.588 |
| PM7_Electronigativity_ev | 5.588 |
| PM7_Back_Donation_Energy_ev | -1.69475 |
| PM7_Electrophilicity_ev | 2.3031231745095146 |
| OPENEYE_Name | propanenitrile |
| SMILES | C(#N)CC |
| Canonical_SMILES | CCC#N |
| InChI | 1/C3H5N/c1-2-3-4/h2H2,1H3 |
| InChI_3D | 1S/C3H5N/c1-2-3-4/h2H2,1H3 |
| AuxInfo | 1/0/N:2,3,1,4/rA:9nCCCNHHHHH/rB:;s1s2;t1;s2;s2;s2;s3;s3;/rC:;2,0,0;1,0,0;-1,0,0;2,.5,0;2.5,0,0;2,-.5,0;1,.5,0;1,-.5,0; |
| Duplicates | ChEBI26307 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026250-0000026499/ChEBI26307.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026250-0000026499/ChEBI26307.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026250-0000026499/ChEBI26307.sdf |