(4E)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1-benzothiepin-5-one
Formula:C17H13OClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1-benzothiepin-5-one is a drug-like molecule.
| MolName | (4E)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1-benzothiepin-5-one |
| MolecularFormula | C17H13OClS |
| Smiles | O=C(c(cccc1)c1SCC1)/C1=C/c(cc1)ccc1Cl |
| InChI | InChI=1S/C17H13ClOS/c18-14-7-5-12(6-8-14)11-13-9-10-20-16-4-2-1-3-15(16)17(13)19/h1-8,11H,9-10H2 |
| InChIK | ZFLOAHQSGGDMIC-UHFFFAOYSA-N |
| TotalMolweight | 300.808 |
| Molweight | 300.808 |
| MonoisotopicMass | 300.037562 |
| CLogP | 3.9935 |
| CLogS | -5.596 |
| H Acceptors | 1 |
| TotalSurfaceArea | 222.41 |
| Relative PSA | 0.13727 |
| PolarSurfaceArea | 42.37 |
| Druglikeness | 1.2291 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 1 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - (4E)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1-benzothiepin-5-one | 2 - (4E)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1-benzothiepin-5-one
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