4-nitro-5-[(E)-2-phenylethenyl]thiophene-2-carboxylate
Formula:C13H8NO4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-nitro-5-[(E)-2-phenylethenyl]thiophene-2-carboxylate is a drug-like molecule.
| MolName | 4-nitro-5-[(E)-2-phenylethenyl]thiophene-2-carboxylate |
| MolecularFormula | C13H8NO4S |
| Smiles | [O-]C(c1cc([N+]([O-])=O)c(/C=C/c2ccccc2)s1)=O |
| InChI | InChI=1S/C13H9NO4S/c15-13(16)12-8-10(14(17)18)11(19-12)7-6-9-4-2-1-3-5-9/h1-8H,(H,15,16)/p-1 |
| InChIK | YKTAZQIYQUILDG-UHFFFAOYSA-M |
| TotalMolweight | 274.276 |
| Molweight | 274.276 |
| MonoisotopicMass | 274.017404 |
| CLogP | 0.3029 |
| CLogS | -4.345 |
| H Acceptors | 5 |
| TotalSurfaceArea | 204.41 |
| Relative PSA | 0.38208 |
| PolarSurfaceArea | 114.19 |
| Druglikeness | -3.8919 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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