1-nitro-4-[(E)-2-[(E)-2-phenylethenyl]sulfonylethenyl]benzene
Formula:C16H13NO4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-nitro-4-[(E)-2-[(E)-2-phenylethenyl]sulfonylethenyl]benzene is a drug-like molecule.
| MolName | 1-nitro-4-[(E)-2-[(E)-2-phenylethenyl]sulfonylethenyl]benzene |
| MolecularFormula | C16H13NO4S |
| Smiles | [O-][N+](c1ccc(/C=C/S(/C=C/c2ccccc2)(=O)=O)cc1)=O |
| InChI | InChI=1S/C16H13NO4S/c18-17(19)16-8-6-15(7-9-16)11-13-22(20,21)12-10-14-4-2-1-3-5-14/h1-13H |
| InChIK | ZBUKQMWNCHGBEI-UHFFFAOYSA-N |
| TotalMolweight | 315.348 |
| Molweight | 315.348 |
| MonoisotopicMass | 315.056529 |
| CLogP | 1.7877 |
| CLogS | -4.382 |
| H Acceptors | 5 |
| TotalSurfaceArea | 238.27 |
| Relative PSA | 0.24762 |
| PolarSurfaceArea | 88.34 |
| Druglikeness | -12.666 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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