(E)-3-(5-bromopyridin-3-yl)prop-2-enoic acid
Formula:C8H6NO2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(5-bromopyridin-3-yl)prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-(5-bromopyridin-3-yl)prop-2-enoic acid |
| MolecularFormula | C8H6NO2Br |
| Smiles | OC(/C=C/c1cc(Br)cnc1)=O |
| InChI | InChI=1S/C8H6BrNO2/c9-7-3-6(4-10-5-7)1-2-8(11)12/h1-5H,(H,11,12) |
| InChIK | PSCWUGHUOHMPAK-UHFFFAOYSA-N |
| TotalMolweight | 228.045 |
| Molweight | 228.045 |
| MonoisotopicMass | 226.95819 |
| CLogP | 1.1982 |
| CLogS | -2.038 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 141.25 |
| Relative PSA | 0.26273 |
| PolarSurfaceArea | 50.19 |
| Druglikeness | -1.4473 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 12 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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