[4-[(Z)-(cyclohexanecarbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
Formula:C23H21N2O3ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-(cyclohexanecarbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is not a drug-like molecule.
| MolName | [4-[(Z)-(cyclohexanecarbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate |
| MolecularFormula | C23H21N2O3ClS |
| Smiles | O=C(C1CCCCC1)N/N=C\c(cc1)ccc1OC(c(sc1c2cccc1)c2Cl)=O |
| InChI | InChI=1S/C23H21ClN2O3S/c24-20-18-8-4-5-9-19(18)30-21(20)23(28)29-17-12-10-15(11-13-17)14-25-26-22(27)16-6-2-1-3-7-16/h4-5,8-14,16H,1-3,6-7H2,(H,26,27) |
| InChIK | JBVUIIDZGZWPHD-UHFFFAOYSA-N |
| TotalMolweight | 440.95 |
| Molweight | 440.95 |
| MonoisotopicMass | 440.09614 |
| CLogP | 6.0596 |
| CLogS | -7.432 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 328.5 |
| Relative PSA | 0.24174 |
| PolarSurfaceArea | 96 |
| Druglikeness | 1.1625 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - [4-[(Z)-(cyclohexanecarbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate | 2 - [4-[(Z)-(cyclohexanecarbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
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