| Formula | H3NO2 |
| MW | 49.03 |
| InChIKey | WIGBIRJTZOHFID-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 6 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 3 |
| HB_Donor | 3 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -2.38 |
| logP | -1.6718 |
| PSA | 57.07 |
| MR | 7.6324 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -18.34422 |
| PM7_Total_Energy_ev | -814.39062 |
| PM7_Electronic_Energy_ev | -1964.80544 |
| PM7_Dipole_Debye | 3.66773 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -9.997 |
| PM7_LUMO_Energy_ev | 0.682 |
| PM7_COSMO_Area_square_ang | 72.51 |
| PM7_COSMO_Volue_cubic_ang | 53.07 |
| PM7_Electron_Affinity_ev | -0.682 |
| PM7_Ionization_Energy_ev | 9.997 |
| PM7_Energy_Gap_ev | 10.679 |
| PM7_Global_Hardness_ev | 5.3395 |
| PM7_Global_Softness_ev | 0.18728345350688266 |
| PM7_Chemical_Potential_ev | -4.6575 |
| PM7_Electronigativity_ev | 4.6575 |
| PM7_Back_Donation_Energy_ev | -1.334875 |
| PM7_Electrophilicity_ev | 2.0313050145144675 |
| OPENEYE_Name | azinic acid |
| SMILES | [NH2+]([O-])O |
| Canonical_SMILES | O[NH2+]O |
| InChI | 1/H3NO2/c2-1-3/h2H,1H2 |
| InChI_3D | 1S/H4NO2/c2-1-3/h2-3H,1H2/q+1 |
| AuxInfo | 1/0/N:1,3,2/CRV:1+1,3-1/rA:6nN+O-OHHH/rB:s1;s1;s1;s1;s3;/rC:;0,-1,0;0,1,0;.5,0,0;-.5,0,0;-.433,1.25,0; |
| Duplicates | ChEBI37766_t0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37766_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37766_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37766_t0.sdf |