4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid
Formula:C16H12O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid |
| MolecularFormula | C16H12O3 |
| Smiles | OC(c1ccc(/C=C/C(c2ccccc2)=O)cc1)=O |
| InChI | InChI=1S/C16H12O3/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19/h1-11H,(H,18,19) |
| InChIK | BFLGEZGYYCQWRT-UHFFFAOYSA-N |
| TotalMolweight | 252.268 |
| Molweight | 252.268 |
| MonoisotopicMass | 252.078645 |
| CLogP | 2.7889 |
| CLogS | -3.853 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 201.37 |
| Relative PSA | 0.19457 |
| PolarSurfaceArea | 54.37 |
| Druglikeness | 0.034691 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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