| Formula | C3H3N |
| MW | 53.06 |
| InChIKey | NLHHRLWOUZZQLW-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 6 |
| 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 | 0.76 |
| logP | 0.69598 |
| PSA | 23.79 |
| MR | 15.81 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 44.19322 |
| PM7_Total_Energy_ev | -593.94734 |
| PM7_Electronic_Energy_ev | -1651.79581 |
| PM7_Dipole_Debye | 3.80789 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -11.272 |
| PM7_LUMO_Energy_ev | -0.563 |
| PM7_COSMO_Area_square_ang | 97.25 |
| PM7_COSMO_Volue_cubic_ang | 79.19 |
| PM7_Electron_Affinity_ev | 0.563 |
| PM7_Ionization_Energy_ev | 11.272 |
| PM7_Energy_Gap_ev | 10.709 |
| PM7_Global_Hardness_ev | 5.3545 |
| PM7_Global_Softness_ev | 0.18675880100849754 |
| PM7_Chemical_Potential_ev | -5.9175 |
| PM7_Electronigativity_ev | 5.9175 |
| PM7_Back_Donation_Energy_ev | -1.338625 |
| PM7_Electrophilicity_ev | 3.269848375198431 |
| OPENEYE_Name | prop-2-enenitrile |
| SMILES | C(#N)C=C |
| Canonical_SMILES | C=CC#N |
| InChI | 1/C3H3N/c1-2-3-4/h2H,1H2 |
| InChI_3D | 1S/C3H3N/c1-2-3-4/h2H,1H2 |
| AuxInfo | 1/0/N:2,3,1,4/rA:7nCCCNHHH/rB:;s1d2;t1;s2;s2;s3;/rC:;1.5,.866,0;1,0,0;-1,0,0;1.25,1.299,0;2,.866,0;1.25,-.433,0; |
| Duplicates | ChEBI28217;ChEBI82568_m1 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28217.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28217.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28217.sdf |