(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)prop-2-enoic acid
Formula:C12H9O3Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)prop-2-enoic acid |
| MolecularFormula | C12H9O3Br |
| Smiles | C#CCOc(cc1)c(/C=C/C(O)=O)cc1Br |
| InChI | InChI=1S/C12H9BrO3/c1-2-7-16-11-5-4-10(13)8-9(11)3-6-12(14)15/h1,3-6,8H,7H2,(H,14,15) |
| InChIK | CYRJCONUSKSLEF-UHFFFAOYSA-N |
| TotalMolweight | 281.104 |
| Molweight | 281.104 |
| MonoisotopicMass | 279.973506 |
| CLogP | 2.1563 |
| CLogS | -3.475 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 190.06 |
| Relative PSA | 0.19015 |
| PolarSurfaceArea | 46.53 |
| Druglikeness | -1.7097 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)prop-2-enoic acid | 2 - (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)prop-2-enoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off