(E)-2-(1,3-benzothiazol-2-yl)-3-(5-bromofuran-2-yl)prop-2-enenitrile
Formula:C14H7N2OBrS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-(1,3-benzothiazol-2-yl)-3-(5-bromofuran-2-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1,3-benzothiazol-2-yl)-3-(5-bromofuran-2-yl)prop-2-enenitrile |
| MolecularFormula | C14H7N2OBrS |
| Smiles | N#C/C(/c1nc(cccc2)c2s1)=C\c(o1)ccc1Br |
| InChI | InChI=1S/C14H7BrN2OS/c15-13-6-5-10(18-13)7-9(8-16)14-17-11-3-1-2-4-12(11)19-14/h1-7H |
| InChIK | BOHYTSPKHNTGHT-UHFFFAOYSA-N |
| TotalMolweight | 331.193 |
| Molweight | 331.193 |
| MonoisotopicMass | 329.946244 |
| CLogP | 3.3511 |
| CLogS | -4.172 |
| H Acceptors | 3 |
| TotalSurfaceArea | 217.06 |
| Relative PSA | 0.27181 |
| PolarSurfaceArea | 78.06 |
| Druglikeness | -5.2459 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 14 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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