(Z,4Z)-2,3-dichloro-4-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]but-2-enoic acid
Formula:C20H13N3O3Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(Z,4Z)-2,3-dichloro-4-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]but-2-enoic acid is a drug-like molecule.
| MolName | (Z,4Z)-2,3-dichloro-4-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]but-2-enoic acid |
| MolecularFormula | C20H13N3O3Cl2 |
| Smiles | OC(/C(/Cl)=C(\C=N/NC(c1cc(-c2ccccc2)nc2ccccc12)=O)/Cl)=O |
| InChI | InChI=1S/C20H13Cl2N3O3/c21-15(18(22)20(27)28)11-23-25-19(26)14-10-17(12-6-2-1-3-7-12)24-16-9-5-4-8-13(14)16/h1-11H,(H,25,26)(H,27,28) |
| InChIK | YIBPKJABYBSRPV-UHFFFAOYSA-N |
| TotalMolweight | 414.247 |
| Molweight | 414.247 |
| MonoisotopicMass | 413.033396 |
| CLogP | 3.8166 |
| CLogS | -6.126 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 298.21 |
| Relative PSA | 0.2452 |
| PolarSurfaceArea | 91.65 |
| Druglikeness | 1.8338 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | 1,2-dihalo-alkene; acyl-hydrazone; imine/hydrazone of aldehyde; 2-halo-enone; 3-halo-enone |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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