4-[(E)-2-(2-chloro-6-fluorophenyl)-1-cyanoethenyl]benzoic acid
Formula:C16H9NO2ClF
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
4-[(E)-2-(2-chloro-6-fluorophenyl)-1-cyanoethenyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(E)-2-(2-chloro-6-fluorophenyl)-1-cyanoethenyl]benzoic acid |
| MolecularFormula | C16H9NO2ClF |
| Smiles | N#C/C(/c(cc1)ccc1C(O)=O)=C/c(c(F)ccc1)c1Cl |
| InChI | InChI=1S/C16H9ClFNO2/c17-14-2-1-3-15(18)13(14)8-12(9-19)10-4-6-11(7-5-10)16(20)21/h1-8H,(H,20,21) |
| InChIK | MVJFESVREDKKCQ-UHFFFAOYSA-N |
| TotalMolweight | 301.703 |
| Molweight | 301.703 |
| MonoisotopicMass | 301.030584 |
| CLogP | 3.5245 |
| CLogS | -4.692 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 225.31 |
| Relative PSA | 0.1762 |
| PolarSurfaceArea | 61.09 |
| Druglikeness | -6.1135 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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