| Formula | H3N3 |
| MW | 45.04 |
| InChIKey | AYNNSCRYTDRFCP-FSFMBMAINA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 3 |
| HB_Donor | 1 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -1.76 |
| logP | 0.6911 |
| PSA | 62.23 |
| MR | 9.5831 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 50.14204 |
| PM7_Total_Energy_ev | -597.55119 |
| PM7_Electronic_Energy_ev | -1526.78396 |
| PM7_Dipole_Debye | 1.48091 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -9.848 |
| PM7_LUMO_Energy_ev | 0.597 |
| PM7_COSMO_Area_square_ang | 75.13 |
| PM7_COSMO_Volue_cubic_ang | 55.7 |
| PM7_Electron_Affinity_ev | -0.597 |
| PM7_Ionization_Energy_ev | 9.848 |
| PM7_Energy_Gap_ev | 10.445 |
| PM7_Global_Hardness_ev | 5.2225 |
| PM7_Global_Softness_ev | 0.19147917663954045 |
| PM7_Chemical_Potential_ev | -4.6255 |
| PM7_Electronigativity_ev | 4.6255 |
| PM7_Back_Donation_Energy_ev | -1.305625 |
| PM7_Electrophilicity_ev | 2.048372450933461 |
| OPENEYE_Name | triazene |
| SMILES | N=NN |
| Canonical_SMILES | NN=N |
| InChI | 1/H3N3/c1-3-2/h(H3,1,2)/f/h1H,2H2 |
| InChI_3D | 1S/H3N3/c1-3-2/h(H3,1,2) |
| AuxInfo | 1/1/N:1,3,2/E:(1,2)/F:m/rA:6nNNNHHH/rB:w1;s2;s1;s3;s3;/rC:;1,0,0;1.5,.866,0;-.25,-.433,0;1.25,1.299,0;2,.866,0; |
| Duplicates | ChEBI35468_s0_t0;ChEBI35468_s0_t1 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35468_s0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35468_s0_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35468_s0_t0.sdf |