4-[(E)-2-(5-bromo-2-phenylmethoxyphenyl)-1-cyanoethenyl]benzoic acid
Formula:C23H16NO3Br
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
4-[(E)-2-(5-bromo-2-phenylmethoxyphenyl)-1-cyanoethenyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(E)-2-(5-bromo-2-phenylmethoxyphenyl)-1-cyanoethenyl]benzoic acid |
| MolecularFormula | C23H16NO3Br |
| Smiles | N#C/C(/c(cc1)ccc1C(O)=O)=C/c(cc(cc1)Br)c1OCc1ccccc1 |
| InChI | InChI=1S/C23H16BrNO3/c24-21-10-11-22(28-15-16-4-2-1-3-5-16)19(13-21)12-20(14-25)17-6-8-18(9-7-17)23(26)27/h1-13H,15H2,(H,26,27) |
| InChIK | JWCDKBRPXSGWHZ-UHFFFAOYSA-N |
| TotalMolweight | 434.288 |
| Molweight | 434.288 |
| MonoisotopicMass | 433.031355 |
| CLogP | 4.891 |
| CLogS | -5.817 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 305.69 |
| Relative PSA | 0.16258 |
| PolarSurfaceArea | 70.32 |
| Druglikeness | -6.76 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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