| Formula | CH2N2 |
| MW | 42.04 |
| InChIKey | XZMCDFZZKTWFGF-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 5 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 4 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -1.54 |
| logP | 0.12648 |
| PSA | 49.81 |
| MR | 9.3774 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 35.10582 |
| PM7_Total_Energy_ev | -521.39553 |
| PM7_Electronic_Energy_ev | -1219.1103 |
| PM7_Dipole_Debye | 4.53106 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.482 |
| PM7_LUMO_Energy_ev | 1.062 |
| PM7_COSMO_Area_square_ang | 75.98 |
| PM7_COSMO_Volue_cubic_ang | 57.11 |
| PM7_Electron_Affinity_ev | -1.062 |
| PM7_Ionization_Energy_ev | 10.482 |
| PM7_Energy_Gap_ev | 11.544 |
| PM7_Global_Hardness_ev | 5.772 |
| PM7_Global_Softness_ev | 0.17325017325017325 |
| PM7_Chemical_Potential_ev | -4.71 |
| PM7_Electronigativity_ev | 4.71 |
| PM7_Back_Donation_Energy_ev | -1.443 |
| PM7_Electrophilicity_ev | 1.9216995841995843 |
| OPENEYE_Name | cyanamide |
| SMILES | C(#N)N |
| Canonical_SMILES | NC#N |
| InChI | 1/CH2N2/c2-1-3/h2H2 |
| InChI_3D | 1S/CH2N2/c2-1-3/h2H2 |
| AuxInfo | 1/0/N:1,3,2/rA:5nCNNHH/rB:t1;s1;s3;s3;/rC:;1,0,0;-1,0,0;-1.25,-.433,0;-1.25,.433,0; |
| Duplicates | DB02679 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02679.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02679.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02679.sdf |