4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]benzonitrile
Formula:C20H12N2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]benzonitrile |
| MolecularFormula | C20H12N2S |
| Smiles | N#Cc1ccc(/C=C/c2nc(c3ccccc3cc3)c3s2)cc1 |
| InChI | InChI=1S/C20H12N2S/c21-13-15-7-5-14(6-8-15)9-12-19-22-20-17-4-2-1-3-16(17)10-11-18(20)23-19/h1-12H |
| InChIK | AKBCBFUOAHXHEP-UHFFFAOYSA-N |
| TotalMolweight | 312.395 |
| Molweight | 312.395 |
| MonoisotopicMass | 312.072118 |
| CLogP | 4.9038 |
| CLogS | -6.395 |
| H Acceptors | 2 |
| TotalSurfaceArea | 245.13 |
| Relative PSA | 0.18313 |
| PolarSurfaceArea | 64.92 |
| Druglikeness | -3.4248 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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