(E)-2-(1,3-benzothiazol-2-yl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile
Formula:C16H7N2Cl3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-2-(1,3-benzothiazol-2-yl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-(1,3-benzothiazol-2-yl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile |
| MolecularFormula | C16H7N2Cl3S |
| Smiles | N#C/C(/c1nc(cccc2)c2s1)=C\c(c(Cl)c(cc1)Cl)c1Cl |
| InChI | InChI=1S/C16H7Cl3N2S/c17-11-5-6-12(18)15(19)10(11)7-9(8-20)16-21-13-3-1-2-4-14(13)22-16/h1-7H |
| InChIK | NQQIZZAEMQUKNT-UHFFFAOYSA-N |
| TotalMolweight | 365.671 |
| Molweight | 365.671 |
| MonoisotopicMass | 363.939549 |
| CLogP | 5.1578 |
| CLogS | -6.101 |
| H Acceptors | 2 |
| TotalSurfaceArea | 255 |
| Relative PSA | 0.17604 |
| PolarSurfaceArea | 64.92 |
| Druglikeness | -3.0001 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | polyhalo aromatic ring |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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