4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]benzoate
Formula:C16H10NO4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]benzoate is a drug-like molecule.
| MolName | 4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]benzoate |
| MolecularFormula | C16H10NO4S |
| Smiles | N#C/C(/S(c1ccccc1)(=O)=O)=C\c(cc1)ccc1C([O-])=O |
| InChI | InChI=1S/C16H11NO4S/c17-11-15(22(20,21)14-4-2-1-3-5-14)10-12-6-8-13(9-7-12)16(18)19/h1-10H,(H,18,19)/p-1 |
| InChIK | BTBNNVMBUUHFQD-UHFFFAOYSA-M |
| TotalMolweight | 312.324 |
| Molweight | 312.324 |
| MonoisotopicMass | 312.033054 |
| CLogP | -0.1814 |
| CLogS | -4.256 |
| H Acceptors | 5 |
| TotalSurfaceArea | 233.3 |
| Relative PSA | 0.29773 |
| PolarSurfaceArea | 106.44 |
| Druglikeness | -14.075 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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