| Formula | H5N2 |
| MW | 33.05 |
| InChIKey | OAKJQQAXSVQMHS-CNMHHDIRNA-O |
| Entry_Date | 2023-11-01 |
| Net_Charge | 1 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 2 |
| Number_Rings | 0 |
| Number_Bonds | 6 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 2 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 5 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.88 |
| logP | -1.1977 |
| PSA | 53.66 |
| MR | 8.7865 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 184.98224 |
| PM7_Total_Energy_ev | -431.78413 |
| PM7_Electronic_Energy_ev | -1115.76457 |
| PM7_Dipole_Debye | 3.55205 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -16.756 |
| PM7_LUMO_Energy_ev | -5.441 |
| PM7_COSMO_Area_square_ang | 68.64 |
| PM7_COSMO_Volue_cubic_ang | 48.58 |
| PM7_Electron_Affinity_ev | 5.441 |
| PM7_Ionization_Energy_ev | 16.756 |
| PM7_Energy_Gap_ev | 11.315 |
| PM7_Global_Hardness_ev | 5.6575 |
| PM7_Global_Softness_ev | 0.17675651789659744 |
| PM7_Chemical_Potential_ev | -11.0985 |
| PM7_Electronigativity_ev | 11.0985 |
| PM7_Back_Donation_Energy_ev | -1.414375 |
| PM7_Electrophilicity_ev | 10.886142487847989 |
| OPENEYE_Name | aminoammonium |
| SMILES | N[NH3+] |
| Canonical_SMILES | N[NH3+] |
| InChI | 1/H4N2/c1-2/h1-2H2/p+1/fH5N2/h1H/q+1 |
| InChI_3D | 1S/H4N2/c1-2/h1-2H2/p+1 |
| AuxInfo | 1/1/N:1,2/E:(1,2)/F:2,1/rA:7nNN+HHHHH/rB:s1;s1;s1;s2;s2;s2;/rC:;1,0,0;-.25,-.433,0;-.25,.433,0;1,.5,0;1.5,0,0;1,-.5,0; |
| Duplicates | ChEBI35324_p0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35324_p0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35324_p0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35324_p0.sdf |