[4-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
Formula:C22H14N3O4Cl2F
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
[4-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate is a drug-like molecule.
| MolName | [4-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate |
| MolecularFormula | C22H14N3O4Cl2F |
| Smiles | O=C(C(N/N=C\c(cc1)ccc1OC(c(cccc1)c1F)=O)=O)Nc(cc(cc1)Cl)c1Cl |
| InChI | InChI=1S/C22H14Cl2FN3O4/c23-14-7-10-17(24)19(11-14)27-20(29)21(30)28-26-12-13-5-8-15(9-6-13)32-22(31)16-3-1-2-4-18(16)25/h1-12H,(H,27,29)(H,28,30) |
| InChIK | ALGIAYVTXXMOKQ-UHFFFAOYSA-N |
| TotalMolweight | 474.274 |
| Molweight | 474.274 |
| MonoisotopicMass | 473.034539 |
| CLogP | 4.8872 |
| CLogS | -6.781 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 340.9 |
| Relative PSA | 0.24509 |
| PolarSurfaceArea | 96.86 |
| Druglikeness | 2.0763 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; limit! oxal-diamide |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - [4-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate | 2 - [4-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
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