(2Z)-2-(1,3-benzothiazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile
Formula:C13H11N3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2Z)-2-(1,3-benzothiazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile is a drug-like molecule.
| MolName | (2Z)-2-(1,3-benzothiazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile |
| MolecularFormula | C13H11N3S |
| Smiles | N#C/C(/c1nc(cccc2)c2s1)=C1/NCCC1 |
| InChI | InChI=1S/C13H11N3S/c14-8-9(10-5-3-7-15-10)13-16-11-4-1-2-6-12(11)17-13/h1-2,4,6,15H,3,5,7H2 |
| InChIK | JKJYEGXAYUAVGF-UHFFFAOYSA-N |
| TotalMolweight | 241.317 |
| Molweight | 241.317 |
| MonoisotopicMass | 241.067367 |
| CLogP | 1.8597 |
| CLogS | -2.974 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 186.43 |
| Relative PSA | 0.30226 |
| PolarSurfaceArea | 76.95 |
| Druglikeness | -3.8995 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 1 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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