(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
Formula:C16H13O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid |
| MolecularFormula | C16H13O3Br |
| Smiles | OC(/C=C/c(cc1)ccc1OCc(cc1)ccc1Br)=O |
| InChI | InChI=1S/C16H13BrO3/c17-14-6-1-13(2-7-14)11-20-15-8-3-12(4-9-15)5-10-16(18)19/h1-10H,11H2,(H,18,19) |
| InChIK | FHMDTYSXDYQHMO-UHFFFAOYSA-N |
| TotalMolweight | 333.18 |
| Molweight | 333.18 |
| MonoisotopicMass | 332.004806 |
| CLogP | 3.5472 |
| CLogS | -4.174 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 226.01 |
| Relative PSA | 0.1599 |
| PolarSurfaceArea | 46.53 |
| Druglikeness | -1.8012 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.75 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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