4-nitro-5-[(E)-2-thiophen-2-ylethenyl]thiophene-2-carboxylate
Formula:C11H6NO4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-nitro-5-[(E)-2-thiophen-2-ylethenyl]thiophene-2-carboxylate is a drug-like molecule.
| MolName | 4-nitro-5-[(E)-2-thiophen-2-ylethenyl]thiophene-2-carboxylate |
| MolecularFormula | C11H6NO4S2 |
| Smiles | [O-]C(c1cc([N+]([O-])=O)c(/C=C/c2cccs2)s1)=O |
| InChI | InChI=1S/C11H7NO4S2/c13-11(14)10-6-8(12(15)16)9(18-10)4-3-7-2-1-5-17-7/h1-6H,(H,13,14)/p-1 |
| InChIK | OUQCVCNWIIVYRJ-UHFFFAOYSA-M |
| TotalMolweight | 280.304 |
| Molweight | 280.304 |
| MonoisotopicMass | 279.973824 |
| CLogP | 0.1695 |
| CLogS | -4.355 |
| H Acceptors | 5 |
| TotalSurfaceArea | 200.35 |
| Relative PSA | 0.49144 |
| PolarSurfaceArea | 142.43 |
| Druglikeness | -3.2035 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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