4-[(E)-3-phenylprop-2-enoyl]benzenesulfonic acid
Formula:C15H12O4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-[(E)-3-phenylprop-2-enoyl]benzenesulfonic acid is a drug-like molecule.
| MolName | 4-[(E)-3-phenylprop-2-enoyl]benzenesulfonic acid |
| MolecularFormula | C15H12O4S |
| Smiles | OS(c(cc1)ccc1C(/C=C/c1ccccc1)=O)(=O)=O |
| InChI | InChI=1S/C15H12O4S/c16-15(11-6-12-4-2-1-3-5-12)13-7-9-14(10-8-13)20(17,18)19/h1-11H,(H,17,18,19) |
| InChIK | IKGFRRRIQSZYEP-UHFFFAOYSA-N |
| TotalMolweight | 288.322 |
| Molweight | 288.322 |
| MonoisotopicMass | 288.04563 |
| CLogP | 1.0745 |
| CLogS | -2.446 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 212.2 |
| Relative PSA | 0.25787 |
| PolarSurfaceArea | 79.82 |
| Druglikeness | -2.6786 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| 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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