| Formula | C4H5N |
| MW | 67.09 |
| InChIKey | SJNALLRHIVGIBI-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 10 |
| Number_Heavy_Atoms | 5 |
| Number_Rings | 0 |
| Number_Bonds | 9 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 5 |
| 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 | 0.84 |
| logP | 1.08608 |
| PSA | 23.79 |
| MR | 20.617 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 39.00309 |
| PM7_Total_Energy_ev | -743.92049 |
| PM7_Electronic_Energy_ev | -2460.73165 |
| PM7_Dipole_Debye | 3.78203 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.905 |
| PM7_LUMO_Energy_ev | 0.348 |
| PM7_COSMO_Area_square_ang | 117.99 |
| PM7_COSMO_Volue_cubic_ang | 101.22 |
| PM7_Electron_Affinity_ev | -0.348 |
| PM7_Ionization_Energy_ev | 10.905 |
| PM7_Energy_Gap_ev | 11.253 |
| PM7_Global_Hardness_ev | 5.6265 |
| PM7_Global_Softness_ev | 0.1777303830089754 |
| PM7_Chemical_Potential_ev | -5.2785 |
| PM7_Electronigativity_ev | 5.2785 |
| PM7_Back_Donation_Energy_ev | -1.406625 |
| PM7_Electrophilicity_ev | 2.4760119301519596 |
| OPENEYE_Name | but-3-enenitrile |
| SMILES | C(#N)CC=C |
| Canonical_SMILES | C=CCC#N |
| InChI | 1/C4H5N/c1-2-3-4-5/h2H,1,3H2 |
| InChI_3D | 1S/C4H5N/c1-2-3-4-5/h2H,1,3H2 |
| AuxInfo | 1/0/N:2,3,4,1,5/rA:10nCCCCNHHHHH/rB:;d2;s1s3;t1;s2;s2;s3;s4;s4;/rC:;2.5,-.866,0;2,0,0;1,0,0;-1,0,0;2.25,-1.299,0;3,-.866,0;2.25,.433,0;1,.5,0;1,-.5,0; |
| Duplicates | ChEBI183063 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183063.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183063.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183063.sdf |