| Formula | H3NO3 |
| MW | 65.03 |
| InChIKey | LUCMUCKPKZWJHC-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 8 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 7 |
| Rotat_Bonds | 3 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 4 |
| HB_Donor | 4 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 4 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -2.77 |
| logP | -1.9611 |
| PSA | 65.13 |
| MR | 8.4562 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -35.3957 |
| PM7_Total_Energy_ev | -1108.64284 |
| PM7_Electronic_Energy_ev | -3057.19038 |
| PM7_Dipole_Debye | 1.60974 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -11.061 |
| PM7_LUMO_Energy_ev | -0.145 |
| PM7_COSMO_Area_square_ang | 82.72 |
| PM7_COSMO_Volue_cubic_ang | 64.1 |
| PM7_Electron_Affinity_ev | 0.145 |
| PM7_Ionization_Energy_ev | 11.061 |
| PM7_Energy_Gap_ev | 10.916 |
| PM7_Global_Hardness_ev | 5.458 |
| PM7_Global_Softness_ev | 0.18321729571271528 |
| PM7_Chemical_Potential_ev | -5.603 |
| PM7_Electronigativity_ev | 5.603 |
| PM7_Back_Donation_Energy_ev | -1.3645 |
| PM7_Electrophilicity_ev | 2.87592607182118 |
| OPENEYE_Name | azonic acid |
| SMILES | [NH+]([O-])(O)O |
| Canonical_SMILES | O[NH+](O)O |
| InChI | 1/H3NO3/c2-1(3)4/h1-3H |
| InChI_3D | 1S/H4NO3/c2-1(3)4/h1-4H/q+1 |
| AuxInfo | 1/0/N:1,3,4,2/E:(2,3)/CRV:1+1,4-1/rA:7nN+O-OOHHH/rB:s1;s1;s1;s1;s3;s4;/rC:;1,0,0;0,-1,0;0,1,0;-.5,0,0;.433,-1.25,0;-.433,1.25,0; |
| Duplicates | ChEBI37769_t0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37769_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37769_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37769_t0.sdf |