| Formula | HNO3 |
| MW | 63.01 |
| InChIKey | GRYLNZFGIOXLOG-QEZKKOIZNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 4 |
| HB_Donor | 1 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 4 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -2.24 |
| logP | 0.0669 |
| PSA | 69.89 |
| MR | 9.368 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -25.57291 |
| PM7_Total_Energy_ev | -1081.55887 |
| PM7_Electronic_Energy_ev | -2704.76602 |
| PM7_Dipole_Debye | 1.78991 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -12.237 |
| PM7_LUMO_Energy_ev | -0.862 |
| PM7_COSMO_Area_square_ang | 77.9 |
| PM7_COSMO_Volue_cubic_ang | 58.37 |
| PM7_Electron_Affinity_ev | 0.862 |
| PM7_Ionization_Energy_ev | 12.237 |
| PM7_Energy_Gap_ev | 11.375 |
| PM7_Global_Hardness_ev | 5.6875 |
| PM7_Global_Softness_ev | 0.17582417582417584 |
| PM7_Chemical_Potential_ev | -6.5495 |
| PM7_Electronigativity_ev | 6.5495 |
| PM7_Back_Donation_Energy_ev | -1.421875 |
| PM7_Electrophilicity_ev | 3.7710725494505493 |
| OPENEYE_Name | nitric acid |
| SMILES | [N+](=O)([O-])O |
| Canonical_SMILES | O[N](=O)O |
| InChI | 1/HNO3/c2-1(3)4/h(H,2,3,4)/f/h2H |
| InChI_3D | 1S/H2NO3/c2-1(3)4/h(H2,2,3,4) |
| AuxInfo | 1/1/N:1,2,3,4/E:(2,3,4)/F:1,4,2,3/E:(3,4)/CRV:1.5/rA:5nN+O-OOH/rB:s1;d1;s1;s4;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;-.25,1.299,0; |
| Duplicates | ChEBI3241_m2_t0;ChEBI5868_m1_t0;ChEBI7471_m1_t0;ChEBI7826_m2_t0;ChEBI9326_m1_t0;ChEBI31935_m2_t0;ChEBI32105_m1_t0;ChEBI32105_m4_t0;ChEBI48107_t0;ChEBI59289_m2_t0;ChEBI59290_m2_t0;ChEBI82870_m2_t0;ChEBI82871_m2_t0;ChEBI82886_m2_t0;ChEBI82888_m2_t0;ChEBI83592_m2_t0;ChEBI83595_m2_t0;ChEBI83606_m2_t0;ChEBI83607_m2_t0;ChEBI83608_m2_t0;ChEBI83669_m1_t0;ChEBI83671_m1_t0;ChEBI83691_m2_t0;ChEBI83692_m2_t0;ChEBI145570_m1_t0;ChEBI181018_m1_t0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3241_m2_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3241_m2_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3241_m2_t0.sdf |