[3-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
Formula:C23H14N2O3Cl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[3-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is not a drug-like molecule.
| MolName | [3-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate |
| MolecularFormula | C23H14N2O3Cl2S |
| Smiles | O=C(c(sc1c2cccc1)c2Cl)Oc1cccc(/C=N\NC(c2cccc(Cl)c2)=O)c1 |
| InChI | InChI=1S/C23H14Cl2N2O3S/c24-16-7-4-6-15(12-16)22(28)27-26-13-14-5-3-8-17(11-14)30-23(29)21-20(25)18-9-1-2-10-19(18)31-21/h1-13H,(H,27,28) |
| InChIK | LGHLRXXDQKHKTC-UHFFFAOYSA-N |
| TotalMolweight | 469.347 |
| Molweight | 469.347 |
| MonoisotopicMass | 468.010217 |
| CLogP | 6.7653 |
| CLogS | -8.012 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 335.88 |
| Relative PSA | 0.23642 |
| PolarSurfaceArea | 96 |
| Druglikeness | 5.3724 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| StereoCon |
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1 - [3-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate | 2 - [3-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
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