(E)-3-(5-bromofuran-2-yl)-2-cyanoprop-2-enoic acid
Formula:C8H4NO3Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-(5-bromofuran-2-yl)-2-cyanoprop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-(5-bromofuran-2-yl)-2-cyanoprop-2-enoic acid |
| MolecularFormula | C8H4NO3Br |
| Smiles | N#C/C(/C(O)=O)=C\c(o1)ccc1Br |
| InChI | InChI=1S/C8H4BrNO3/c9-7-2-1-6(13-7)3-5(4-10)8(11)12/h1-3H,(H,11,12) |
| InChIK | FTKOCZYMYHDZLT-UHFFFAOYSA-N |
| TotalMolweight | 242.028 |
| Molweight | 242.028 |
| MonoisotopicMass | 240.937455 |
| CLogP | 1.3372 |
| CLogS | -2.55 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 152.1 |
| Relative PSA | 0.35378 |
| PolarSurfaceArea | 74.23 |
| Druglikeness | -5.9393 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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