| Formula | CH4N2 |
| MW | 44.06 |
| InChIKey | PNKUSGQVOMIXLU-RKPNURRMNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 6 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 1 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -1.34 |
| logP | 0.3522 |
| PSA | 49.87 |
| MR | 13.2191 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 18.86591 |
| PM7_Total_Energy_ev | -548.7576 |
| PM7_Electronic_Energy_ev | -1479.18108 |
| PM7_Dipole_Debye | 4.16561 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -9.699 |
| PM7_LUMO_Energy_ev | 1.27 |
| PM7_COSMO_Area_square_ang | 80.26 |
| PM7_COSMO_Volue_cubic_ang | 61.56 |
| PM7_Electron_Affinity_ev | -1.27 |
| PM7_Ionization_Energy_ev | 9.699 |
| PM7_Energy_Gap_ev | 10.969 |
| PM7_Global_Hardness_ev | 5.4845 |
| PM7_Global_Softness_ev | 0.18233202662047587 |
| PM7_Chemical_Potential_ev | -4.2145 |
| PM7_Electronigativity_ev | 4.2145 |
| PM7_Back_Donation_Energy_ev | -1.371125 |
| PM7_Electrophilicity_ev | 1.6192916628680827 |
| OPENEYE_Name | methanimidamide |
| SMILES | C(=N)N |
| Canonical_SMILES | NC=N |
| InChI | 1/CH4N2/c2-1-3/h1H,(H3,2,3)/f/h2H,3H2 |
| InChI_3D | 1S/CH4N2/c2-1-3/h1H,(H3,2,3) |
| AuxInfo | 1/1/N:1,2,3/E:(2,3)/F:m/rA:7nCNNHHHH/rB:w1;s1;s1;s2;s3;s3;/rC:;-.5,-.866,0;-.5,.866,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;-1,.866,0; |
| Duplicates | ChEBI38477_s0_p0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38477_s0_p0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38477_s0_p0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38477_s0_p0.sdf |