| Formula | C7H7NO5 |
| MW | 185.14 |
| InChIKey | KACPVQQHDVBVFC-UHFFFAOYSA-N |
| pubchem_compound_cid | 23 |
| pubchem_compound_canonicalized | 1 |
| pubchem_cactvs_complexity | 302 |
| pubchem_cactvs_hbond_acceptor | 6 |
| pubchem_cactvs_hbond_donor | 3 |
| pubchem_cactvs_rotatable_bond | 4 |
| pubchem_cactvs_subskeys | AAADcYBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADAihgAIACABAAgCIAizSyAAAAAAgAAAICAGAAEgKBAAAAQAAUAAAQAAIkcIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== |
| pubchem_iupac_openeye_name | 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid |
| pubchem_iupac_cas_name | 2-amino-3-(3-oxoprop-1-enyl)-2-butenedioic acid |
| pubchem_iupac_systematic_name | 2-azanyl-3-(3-oxidanylideneprop-1-enyl)but-2-enedioic acid |
| pubchem_iupac_traditional_name | 2-amino-3-(3-ketoprop-1-enyl)but-2-enedioic acid |
| pubchem_iupac_inchi | InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13) |
| pubchem_iupac_inchikey | KACPVQQHDVBVFC-UHFFFAOYSA-N |
| pubchem_xlogp3_aa | -0.5 |
| pubchem_exact_mass | 185.032422 |
| pubchem_molecular_formula | C7H7NO5 |
| pubchem_molecular_weight | 185.13418 |
| pubchem_openeye_can_smiles | C(=CC(=C(C(=O)O)N)C(=O)O)C=O |
| pubchem_openeye_iso_smiles | C(=CC(=C(C(=O)O)N)C(=O)O)C=O |
| pubchem_cactvs_tpsa | 118 |
| pubchem_monoisotopic_weight | 185.032422 |
| pubchem_total_charge | 0 |
| pubchem_heavy_atom_count | 13 |
| pubchem_atom_def_stereo_count | 0 |
| pubchem_atom_udef_stereo_count | 0 |
| pubchem_bond_def_stereo_count | 0 |
| pubchem_bond_udef_stereo_count | 2 |
| pubchem_isotopic_atom_count | 0 |
| pubchem_component_count | 1 |
| pubchem_cactvs_tauto_count | 5 |
| pubchem_coordinate_type | 1 |
| pubchem_bondannotations | 7 8 1
9 12 1 |
| pubchem_xlogp3 | 0 |
