Formula | HNO3 |
MW | 63.01 |
InChIKey | GRYLNZFGIOXLOG-QEZKKOIZNA-N |
Entry_Date | 2023-09-01 |
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 | DB15995_t0 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15995_t0.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15995_t0.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15995_t0.sdf |