2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]benzoic acid
Formula:C16H11O3F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]benzoic acid is a drug-like molecule.
| MolName | 2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]benzoic acid |
| MolecularFormula | C16H11O3F |
| Smiles | OC(c(cccc1)c1C(/C=C/c(cc1)ccc1F)=O)=O |
| InChI | InChI=1S/C16H11FO3/c17-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)16(19)20/h1-10H,(H,19,20) |
| InChIK | NWLQESXZMGZYJG-UHFFFAOYSA-N |
| TotalMolweight | 270.258 |
| Molweight | 270.258 |
| MonoisotopicMass | 270.069223 |
| CLogP | 2.8897 |
| CLogS | -4.167 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 207.72 |
| Relative PSA | 0.18862 |
| PolarSurfaceArea | 54.37 |
| Druglikeness | -1.3053 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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