| Formula | HNO4 |
| MW | 79.01 |
| InChIKey | UUZZMWZGAZGXSF-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 5 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 5 |
| HB_Donor | 1 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.88 |
| logP | 0.1909 |
| PSA | 75.28 |
| MR | 12.8758 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -4.92739 |
| PM7_Total_Energy_ev | -1374.14947 |
| PM7_Electronic_Energy_ev | -3802.6565 |
| PM7_Dipole_Debye | 1.09491 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.649 |
| PM7_LUMO_Energy_ev | -1.789 |
| PM7_COSMO_Area_square_ang | 90.7 |
| PM7_COSMO_Volue_cubic_ang | 71.4 |
| PM7_Electron_Affinity_ev | 1.789 |
| PM7_Ionization_Energy_ev | 11.649 |
| PM7_Energy_Gap_ev | 9.86 |
| PM7_Global_Hardness_ev | 4.93 |
| PM7_Global_Softness_ev | 0.2028397565922921 |
| PM7_Chemical_Potential_ev | -6.719 |
| PM7_Electronigativity_ev | 6.719 |
| PM7_Back_Donation_Energy_ev | -1.2325 |
| PM7_Electrophilicity_ev | 4.57859645030426 |
| OPENEYE_Name | hydroxy nitrate |
| SMILES | N(=O)(=O)OO |
| Canonical_SMILES | OON(=O)=O |
| InChI | 1/HNO4/c2-1(3)5-4/h4H |
| InChI_3D | 1S/HNO4/c2-1(3)5-4/h4H |
| AuxInfo | 1/0/N:1,3,4,2,5/E:(2,3)/CRV:1.5/rA:6nNOOOOH/rB:;d1;d1;s1s2;s2;/rC:;0,1.7321,0;1,0,0;-.5,-.866,0;-.5,.866,0;-.25,2.1651,0; |
| Duplicates | ChEBI29270_t0;ChEBI29271_t0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29270_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29270_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29270_t0.sdf |