(E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
Formula:C20H15O3Br
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
(E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid |
| MolecularFormula | C20H15O3Br |
| Smiles | OC(/C=C/c(cc1)cc(Br)c1OCc1cccc2ccccc12)=O |
| InChI | InChI=1S/C20H15BrO3/c21-18-12-14(9-11-20(22)23)8-10-19(18)24-13-16-6-3-5-15-4-1-2-7-17(15)16/h1-12H,13H2,(H,22,23) |
| InChIK | GUYGKQQQQYETEX-UHFFFAOYSA-N |
| TotalMolweight | 383.24 |
| Molweight | 383.24 |
| MonoisotopicMass | 382.020456 |
| CLogP | 4.7416 |
| CLogS | -5.78 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 260.61 |
| Relative PSA | 0.13867 |
| PolarSurfaceArea | 46.53 |
| Druglikeness | -1.8012 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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