(2Z)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1-benzothiophen-3-one
Formula:C20H18N2O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2Z)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1-benzothiophen-3-one is a drug-like molecule.
| MolName | (2Z)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1-benzothiophen-3-one |
| MolecularFormula | C20H18N2O3S |
| Smiles | [O-][N+](c(cc(/C=C1\Sc(cccc2)c2C1=O)cc1)c1N1CCCCC1)=O |
| InChI | InChI=1S/C20H18N2O3S/c23-20-15-6-2-3-7-18(15)26-19(20)13-14-8-9-16(17(12-14)22(24)25)21-10-4-1-5-11-21/h2-3,6-9,12-13H,1,4-5,10-11H2 |
| InChIK | VVYKXNXXFZSMQX-UHFFFAOYSA-N |
| TotalMolweight | 366.44 |
| Molweight | 366.44 |
| MonoisotopicMass | 366.103813 |
| CLogP | 2.9811 |
| CLogS | -6.208 |
| H Acceptors | 5 |
| TotalSurfaceArea | 268.74 |
| Relative PSA | 0.24001 |
| PolarSurfaceArea | 91.43 |
| Druglikeness | -2.812 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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