| Formula | NO3 |
| MW | 62 |
| InChIKey | NHNBFGGVMKEFGY-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | -1 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 4 |
| HB_Donor | 0 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 4 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -2.9 |
| logP | 0.0669 |
| PSA | 69.89 |
| MR | 9.368 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -81.48972 |
| PM7_Total_Energy_ev | -1070.65481 |
| PM7_Electronic_Energy_ev | -2549.10776 |
| PM7_Dipole_Debye | 0.00097 |
| PM7_Point_Group | D3h |
| PM7_HOMO_Energy_ev | -5.248 |
| PM7_LUMO_Energy_ev | 6.77 |
| PM7_COSMO_Area_square_ang | 75.8 |
| PM7_COSMO_Volue_cubic_ang | 56.14 |
| PM7_Electron_Affinity_ev | -6.77 |
| PM7_Ionization_Energy_ev | 5.248 |
| PM7_Energy_Gap_ev | 12.018 |
| PM7_Global_Hardness_ev | 6.009 |
| PM7_Global_Softness_ev | 0.16641704110500916 |
| PM7_Chemical_Potential_ev | 0.761 |
| PM7_Electronigativity_ev | -0.761 |
| PM7_Back_Donation_Energy_ev | -1.50225 |
| PM7_Electrophilicity_ev | 0.048187801630887005 |
| OPENEYE_Name | nitrate |
| SMILES | [N+](=O)([O-])[O-] |
| Canonical_SMILES | O[N](=O)O |
| InChI | 1/NO3/c2-1(3)4/q-1 |
| InChI_3D | 1S/H2NO3/c2-1(3)4/h(H2,2,3,4) |
| AuxInfo | 1/0/N:1,2,3,4/E:(2,3,4)/CRV:1.5,3-1/rA:4nN+O-O-O/rB:s1;s1;d1;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0; |
| Duplicates | ChEBI17632_t0;ChEBI29329_s0_t0;ChEBI32130_m2_t0;ChEBI63005_m1_t0;ChEBI63038_m1_t0;ChEBI63043_m1_t0;ChEBI63315_m2_t0;ChEBI63877_m2_t0;ChEBI63878_m1_t0;ChEBI63882_m1_t0;ChEBI63960_m2_t0;ChEBI64205_m2_t0;ChEBI64205_m3_t0;ChEBI64736_m2_t0;ChEBI64736_m3_t0;ChEBI77732_m2_t0;ChEBI77732_m3_t0;ChEBI78036_m2_t0;ChEBI78036_m3_t0;ChEBI85611_m2_t0;ChEBI85611_m3_t0;ChEBI85611_m4_t0;ChEBI85611_m5_t0;ChEBI86156_m1_t0;ChEBI86156_m2_t0;ChEBI86159_m1_t0;ChEBI86159_m2_t0;ChEBI86204_m1_t0;ChEBI86204_m2_t0;ChEBI86204_m4_t0;ChEBI86206_m1_t0;ChEBI86206_m2_t0;ChEBI86206_m4_t0;ChEBI86209_m1_t0;ChEBI86209_m2_t0;ChEBI86214_m1_t0;ChEBI86214_m2_t0;ChEBI176630_m2_t0;ChEBI176630_m3_t0;ChEBI190440_m1_t0;ChEBI190440_m2_t0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17632_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17632_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17632_t0.sdf |