(2Z)-3-(4-chlorophenyl)-2-(1,3-oxazolidin-2-ylidene)-3-oxopropanenitrile
Formula:C12H9N2O2Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2Z)-3-(4-chlorophenyl)-2-(1,3-oxazolidin-2-ylidene)-3-oxopropanenitrile is a drug-like molecule.
| MolName | (2Z)-3-(4-chlorophenyl)-2-(1,3-oxazolidin-2-ylidene)-3-oxopropanenitrile |
| MolecularFormula | C12H9N2O2Cl |
| Smiles | N#C/C(/C(c(cc1)ccc1Cl)=O)=C1/OCCN1 |
| InChI | InChI=1S/C12H9ClN2O2/c13-9-3-1-8(2-4-9)11(16)10(7-14)12-15-5-6-17-12/h1-4,15H,5-6H2 |
| InChIK | VTQROQFKQXQTGQ-UHFFFAOYSA-N |
| TotalMolweight | 248.668 |
| Molweight | 248.668 |
| MonoisotopicMass | 248.035255 |
| CLogP | 1.8155 |
| CLogS | -4.552 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 186.54 |
| Relative PSA | 0.25764 |
| PolarSurfaceArea | 62.12 |
| Druglikeness | -2.4145 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - (2Z)-3-(4-chlorophenyl)-2-(1,3-oxazolidin-2-ylidene)-3-oxopropanenitrile | 2 - (2Z)-3-(4-chlorophenyl)-2-(1,3-oxazolidin-2-ylidene)-3-oxopropanenitrile
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