| Formula | CHN |
| MW | 27.03 |
| InChIKey | LELOWRISYMNNSU-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 3 |
| Number_Heavy_Atoms | 2 |
| Number_Rings | 0 |
| Number_Bonds | 2 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 2 |
| 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 | 0.13 |
| logP | 0.13978 |
| PSA | 23.79 |
| MR | 6.67 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 30.04826 |
| PM7_Total_Energy_ev | -321.70735 |
| PM7_Electronic_Energy_ev | -581.78701 |
| PM7_Dipole_Debye | 2.82842 |
| PM7_Point_Group | C*v |
| PM7_HOMO_Energy_ev | -13.797 |
| PM7_LUMO_Energy_ev | 0.899 |
| PM7_COSMO_Area_square_ang | 61.21 |
| PM7_COSMO_Volue_cubic_ang | 43.48 |
| PM7_Electron_Affinity_ev | -0.899 |
| PM7_Ionization_Energy_ev | 13.797 |
| PM7_Energy_Gap_ev | 14.696 |
| PM7_Global_Hardness_ev | 7.348 |
| PM7_Global_Softness_ev | 0.1360914534567229 |
| PM7_Chemical_Potential_ev | -6.449 |
| PM7_Electronigativity_ev | 6.449 |
| PM7_Back_Donation_Energy_ev | -1.837 |
| PM7_Electrophilicity_ev | 2.8299946243875884 |
| OPENEYE_Name | formonitrile |
| SMILES | C#N |
| Canonical_SMILES | C#N |
| InChI | 1/CHN/c1-2/h1H |
| InChI_3D | 1S/CHN/c1-2/h1H |
| AuxInfo | 1/0/N:1,2/rA:3nCNH/rB:t1;s1;/rC:;1,0,0;-.5,0,0; |
| Duplicates | DB09385_m2;DB09387_m1;DB14092_m2 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09385_m2.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09385_m2.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09385_m2.sdf |