[3-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
Formula:C28H19N2O4ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[3-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is not a drug-like molecule.
| MolName | [3-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate |
| MolecularFormula | C28H19N2O4ClS |
| Smiles | O=C(COc1cccc2ccccc12)N/N=C\c1cccc(OC(c(sc2c3cccc2)c3Cl)=O)c1 |
| InChI | InChI=1S/C28H19ClN2O4S/c29-26-22-12-3-4-14-24(22)36-27(26)28(33)35-20-10-5-7-18(15-20)16-30-31-25(32)17-34-23-13-6-9-19-8-1-2-11-21(19)23/h1-16H,17H2,(H,31,32) |
| InChIK | VNWLHZQKMMICAT-UHFFFAOYSA-N |
| TotalMolweight | 514.988 |
| Molweight | 514.988 |
| MonoisotopicMass | 514.075405 |
| CLogP | 6.9286 |
| CLogS | -8.662 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 378.82 |
| Relative PSA | 0.23602 |
| PolarSurfaceArea | 105.23 |
| Druglikeness | 5.3832 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 3 |
| StereoCon |
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1 - [3-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate | 2 - [3-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
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