| Formula | H5N3 |
| MW | 47.06 |
| InChIKey | PYHOFAHZHOBVGV-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 8 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 7 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 3 |
| HB_Donor | 3 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 5 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -1.03 |
| logP | 0.1149 |
| PSA | 64.07 |
| MR | 10.3305 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 40.46613 |
| PM7_Total_Energy_ev | -624.62748 |
| PM7_Electronic_Energy_ev | -1774.57319 |
| PM7_Dipole_Debye | 2.28289 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -8.027 |
| PM7_LUMO_Energy_ev | 2.1 |
| PM7_COSMO_Area_square_ang | 82.03 |
| PM7_COSMO_Volue_cubic_ang | 62.7 |
| PM7_Electron_Affinity_ev | -2.1 |
| PM7_Ionization_Energy_ev | 8.027 |
| PM7_Energy_Gap_ev | 10.127 |
| PM7_Global_Hardness_ev | 5.0635 |
| PM7_Global_Softness_ev | 0.19749185346104473 |
| PM7_Chemical_Potential_ev | -2.9635 |
| PM7_Electronigativity_ev | 2.9635 |
| PM7_Back_Donation_Energy_ev | -1.265875 |
| PM7_Electrophilicity_ev | 0.8672195368816036 |
| OPENEYE_Name | triazane |
| SMILES | NNN |
| Canonical_SMILES | NNN |
| InChI | 1/H5N3/c1-3-2/h3H,1-2H2 |
| InChI_3D | 1S/H5N3/c1-3-2/h3H,1-2H2 |
| AuxInfo | 1/0/N:1,2,3/E:(1,2)/rA:8nNNNHHHHH/rB:;s1s2;s1;s1;s2;s2;s3;/rC:;1.5,.866,0;1,0,0;-.25,-.433,0;-.25,.433,0;1.25,1.299,0;2,.866,0;1.25,-.433,0; |
| Duplicates | ChEBI50155 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50155.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50155.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50155.sdf |