(E,4Z)-4-(carbamoylhydrazinylidene)-2,3-dichlorobut-2-enoic acid
Formula:C5H5N3O3Cl2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E,4Z)-4-(carbamoylhydrazinylidene)-2,3-dichlorobut-2-enoic acid is a drug-like molecule.
| MolName | (E,4Z)-4-(carbamoylhydrazinylidene)-2,3-dichlorobut-2-enoic acid |
| MolecularFormula | C5H5N3O3Cl2 |
| Smiles | NC(N/N=C\C(\Cl)=C(\C(O)=O)/Cl)=O |
| InChI | InChI=1S/C5H5Cl2N3O3/c6-2(3(7)4(11)12)1-9-10-5(8)13/h1H,(H,11,12)(H3,8,10,13) |
| InChIK | VBMDQADZUXTSKC-UHFFFAOYSA-N |
| TotalMolweight | 226.019 |
| Molweight | 226.019 |
| MonoisotopicMass | 224.970796 |
| CLogP | -0.3159 |
| CLogS | -2.735 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 153.85 |
| Relative PSA | 0.50322 |
| PolarSurfaceArea | 104.78 |
| Druglikeness | 1.789 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | 1,2-dihalo-alkene; imine/hydrazone of aldehyde; 2-halo-enone; 3-halo-enone |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Sp3Atoms | 1 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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