(E,4Z)-2,3-dichloro-4-[(4-nitrophenyl)hydrazinylidene]but-2-enoic acid
Formula:C10H7N3O4Cl2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E,4Z)-2,3-dichloro-4-[(4-nitrophenyl)hydrazinylidene]but-2-enoic acid is a drug-like molecule.
| MolName | (E,4Z)-2,3-dichloro-4-[(4-nitrophenyl)hydrazinylidene]but-2-enoic acid |
| MolecularFormula | C10H7N3O4Cl2 |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\C(\Cl)=C(\C(O)=O)/Cl)=O |
| InChI | InChI=1S/C10H7Cl2N3O4/c11-8(9(12)10(16)17)5-13-14-6-1-3-7(4-2-6)15(18)19/h1-5,14H,(H,16,17) |
| InChIK | IPZTWAULIXCHDE-UHFFFAOYSA-N |
| TotalMolweight | 304.089 |
| Molweight | 304.089 |
| MonoisotopicMass | 302.981361 |
| CLogP | 2.4681 |
| CLogS | -3.53 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 211.01 |
| Relative PSA | 0.3769 |
| PolarSurfaceArea | 107.51 |
| Druglikeness | -5.3733 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | aromatic nitro; 1,2-dihalo-alkene; imine/hydrazone of aldehyde; 2-halo-enone; 3-halo-enone |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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