(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-3-morpholin-4-yl-3-oxopropanenitrile
Formula:C14H13N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-3-morpholin-4-yl-3-oxopropanenitrile is a drug-like molecule.
| MolName | (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-3-morpholin-4-yl-3-oxopropanenitrile |
| MolecularFormula | C14H13N3O2S |
| Smiles | N#C/C(/C(N1CCOCC1)=O)=C1/Sc(cccc2)c2N1 |
| InChI | InChI=1S/C14H13N3O2S/c15-9-10(14(18)17-5-7-19-8-6-17)13-16-11-3-1-2-4-12(11)20-13/h1-4,16H,5-8H2 |
| InChIK | JPSARGULMUNQAF-UHFFFAOYSA-N |
| TotalMolweight | 287.342 |
| Molweight | 287.342 |
| MonoisotopicMass | 287.072847 |
| CLogP | 0.6684 |
| CLogS | -2.896 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 212.93 |
| Relative PSA | 0.32452 |
| PolarSurfaceArea | 90.66 |
| Druglikeness | -0.11904 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.55 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 1 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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