(2E)-2-[(3-nitrophenyl)methylidene]-1-benzothiophen-3-one
Formula:C15H9NO3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E)-2-[(3-nitrophenyl)methylidene]-1-benzothiophen-3-one is a drug-like molecule.
| MolName | (2E)-2-[(3-nitrophenyl)methylidene]-1-benzothiophen-3-one |
| MolecularFormula | C15H9NO3S |
| Smiles | [O-][N+](c1cccc(/C=C2/Sc(cccc3)c3C2=O)c1)=O |
| InChI | InChI=1S/C15H9NO3S/c17-15-12-6-1-2-7-13(12)20-14(15)9-10-4-3-5-11(8-10)16(18)19/h1-9H |
| InChIK | YLKDLJHTBANTDU-UHFFFAOYSA-N |
| TotalMolweight | 283.306 |
| Molweight | 283.306 |
| MonoisotopicMass | 283.030314 |
| CLogP | 2.1481 |
| CLogS | -5.216 |
| H Acceptors | 4 |
| TotalSurfaceArea | 203.14 |
| Relative PSA | 0.30004 |
| PolarSurfaceArea | 88.19 |
| Druglikeness | -3.7042 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.55 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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