| Formula | H2NO3P |
| MW | 94.99 |
| InChIKey | PTMHPRAIXMAOOB-FTLTYRJFNA-L |
| Entry_Date | 2023-11-01 |
| Net_Charge | -2 |
| Number_Atoms | 9 |
| Number_Heavy_Atoms | 5 |
| Number_Rings | 0 |
| Number_Bonds | 8 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 4 |
| HB_Donor | 3 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 4 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -2.51 |
| logP | -0.2619 |
| PSA | 93.36 |
| MR | 15.8085 |
| ABS | 0.56 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -114.55867 |
| PM7_Total_Energy_ev | -1274.56093 |
| PM7_Electronic_Energy_ev | -3247.6148 |
| PM7_Dipole_Debye | 2.53195 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | 1.238 |
| PM7_LUMO_Energy_ev | 11.225 |
| PM7_COSMO_Area_square_ang | 99.84 |
| PM7_COSMO_Volue_cubic_ang | 83.67 |
| PM7_Electron_Affinity_ev | -11.225 |
| PM7_Ionization_Energy_ev | -1.238 |
| PM7_Energy_Gap_ev | 9.987 |
| PM7_Global_Hardness_ev | 4.9935 |
| PM7_Global_Softness_ev | 0.20026033843997196 |
| PM7_Chemical_Potential_ev | 6.2315 |
| PM7_Electronigativity_ev | -6.2315 |
| PM7_Back_Donation_Energy_ev | -1.248375 |
| PM7_Electrophilicity_ev | 3.8882139030739964 |
| OPENEYE_Name | BLAH |
| SMILES | NP(=O)([O-])[O-] |
| Canonical_SMILES | NP(=O)(O)O |
| InChI | 1/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)/p-2/fH2NO3P/h1H2/q-2 |
| InChI_3D | 1S/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4) |
| AuxInfo | 1/1/N:1,2,3,4,5/E:(2,3,4)/F:m/E:m/rA:7nNO-O-OPHH/rB:;;;s1s2s3d4;s1;s1;/rC:;1,1,0;1,-1,0;2,0,0;1,0,0;-.25,-.433,0;-.25,.433,0; |
| Duplicates | ChEBI29920 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29920.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29920.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29920.sdf |