| Formula | CH2O3 |
| MW | 62.03 |
| InChIKey | BVKZGUZCCUSVTD-IBIRENAJNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| 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 | -1.15 |
| logP | 0.2224 |
| PSA | 57.53 |
| MR | 10.6536 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -128.14714 |
| PM7_Total_Energy_ev | -1035.85645 |
| PM7_Electronic_Energy_ev | -2638.71047 |
| PM7_Dipole_Debye | 4.43957 |
| PM7_Point_Group | C2 |
| PM7_HOMO_Energy_ev | -11.943 |
| PM7_LUMO_Energy_ev | 0.659 |
| PM7_COSMO_Area_square_ang | 81.33 |
| PM7_COSMO_Volue_cubic_ang | 62.51 |
| PM7_Electron_Affinity_ev | -0.659 |
| PM7_Ionization_Energy_ev | 11.943 |
| PM7_Energy_Gap_ev | 12.602 |
| PM7_Global_Hardness_ev | 6.301 |
| PM7_Global_Softness_ev | 0.15870496746548168 |
| PM7_Chemical_Potential_ev | -5.642 |
| PM7_Electronigativity_ev | 5.642 |
| PM7_Back_Donation_Energy_ev | -1.57525 |
| PM7_Electrophilicity_ev | 2.5259612759879384 |
| OPENEYE_Name | carbonic acid |
| SMILES | C(=O)(O)O |
| Canonical_SMILES | OC(=O)O |
| InChI | 1/CH2O3/c2-1(3)4/h(H2,2,3,4)/f/h2-3H |
| InChI_3D | 1S/CH2O3/c2-1(3)4/h(H2,2,3,4) |
| AuxInfo | 1/1/N:1,2,3,4/E:(2,3,4)/F:1,3,4,2/E:(2,3)/rA:6nCOOOHH/rB:d1;s1;s1;s3;s4;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0;-.25,-1.299,0;-.25,1.299,0; |
| Duplicates | ChEBI28976;ChEBI172727_m3 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28976.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28976.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28976.sdf |