[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] thiophene-2-carboxylate
Formula:C17H17N3O4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] thiophene-2-carboxylate is a drug-like molecule.
| MolName | [(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] thiophene-2-carboxylate |
| MolecularFormula | C17H17N3O4S |
| Smiles | [O-][N+](c(cc(/C=N\OC(c1cccs1)=O)cc1)c1N1CCCCC1)=O |
| InChI | InChI=1S/C17H17N3O4S/c21-17(16-5-4-10-25-16)24-18-12-13-6-7-14(15(11-13)20(22)23)19-8-2-1-3-9-19/h4-7,10-12H,1-3,8-9H2 |
| InChIK | VZURMTIDTCYLFJ-UHFFFAOYSA-N |
| TotalMolweight | 359.405 |
| Molweight | 359.405 |
| MonoisotopicMass | 359.093977 |
| CLogP | 3.6961 |
| CLogS | -5.233 |
| H Acceptors | 7 |
| TotalSurfaceArea | 270.74 |
| Relative PSA | 0.32829 |
| PolarSurfaceArea | 115.96 |
| Druglikeness | -5.2488 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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