| Formula | H2FO3P |
| MW | 99.99 |
| InChIKey | DWYMPOCYEZONEA-IBIRENAJNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 5 |
| Number_Rings | 0 |
| Number_Bonds | 6 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 3 |
| HB_Donor | 2 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.37 |
| logP | 0.0486 |
| PSA | 67.34 |
| MR | 13.1521 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -265.98881 |
| PM7_Total_Energy_ev | -1558.06134 |
| PM7_Electronic_Energy_ev | -3779.59067 |
| PM7_Dipole_Debye | 2.31619 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.609 |
| PM7_LUMO_Energy_ev | -0.483 |
| PM7_COSMO_Area_square_ang | 100.51 |
| PM7_COSMO_Volue_cubic_ang | 83.5 |
| PM7_Electron_Affinity_ev | 0.483 |
| PM7_Ionization_Energy_ev | 10.609 |
| PM7_Energy_Gap_ev | 10.126 |
| PM7_Global_Hardness_ev | 5.063 |
| PM7_Global_Softness_ev | 0.19751135690302193 |
| PM7_Chemical_Potential_ev | -5.546 |
| PM7_Electronigativity_ev | 5.546 |
| PM7_Back_Donation_Energy_ev | -1.26575 |
| PM7_Electrophilicity_ev | 3.0375386134702747 |
| OPENEYE_Name | fluorophosphonic acid |
| SMILES | O=P(O)(O)F |
| Canonical_SMILES | OP(=O)(F)O |
| InChI | 1/FH2O3P/c1-5(2,3)4/h(H2,2,3,4)/f/h2-3H |
| InChI_3D | 1S/FH2O3P/c1-5(2,3)4/h(H2,2,3,4) |
| AuxInfo | 1/1/N:4,1,2,3,5/E:(2,3,4)/F:4,2,3,1,5/E:(2,3)/rA:7nOOOFPHH/rB:;;;d1s2s3s4;s2;s3;/rC:;1,1,0;1,-1,0;2,0,0;1,0,0;.567,1.25,0;1.433,-1.25,0; |
| Duplicates | ChEBI30210 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30210.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30210.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30210.sdf |