(E)-3-(4-bromophenyl)prop-2-enoate
Formula:C9H6O2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-bromophenyl)prop-2-enoate is a drug-like molecule.
| MolName | (E)-3-(4-bromophenyl)prop-2-enoate |
| MolecularFormula | C9H6O2Br |
| Smiles | [O-]C(/C=C/c(cc1)ccc1Br)=O |
| InChI | InChI=1S/C9H7BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/p-1 |
| InChIK | CPDDDTNAMBSPRN-UHFFFAOYSA-M |
| TotalMolweight | 226.049 |
| Molweight | 226.049 |
| MonoisotopicMass | 224.955116 |
| CLogP | 0.1231 |
| CLogS | -2.833 |
| H Acceptors | 2 |
| TotalSurfaceArea | 143.67 |
| Relative PSA | 0.19016 |
| PolarSurfaceArea | 40.13 |
| Druglikeness | -2.4402 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.75 |
| Fragments | 1 |
| Non HAtoms | 12 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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