2-[1-[(Z)-3-(4-bromophenyl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile
Formula:C21H12N3O2Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[1-[(Z)-3-(4-bromophenyl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile is a drug-like molecule.
| MolName | 2-[1-[(Z)-3-(4-bromophenyl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile |
| MolecularFormula | C21H12N3O2Br |
| Smiles | N#CC(C#N)=C(C=CC=C1)N1/C(/C(c(cc1)ccc1Br)=O)=C\c1ccco1 |
| InChI | InChI=1S/C21H12BrN3O2/c22-17-8-6-15(7-9-17)21(26)20(12-18-4-3-11-27-18)25-10-2-1-5-19(25)16(13-23)14-24/h1-12H |
| InChIK | MTILOECLHXZTCA-UHFFFAOYSA-N |
| TotalMolweight | 418.249 |
| Molweight | 418.249 |
| MonoisotopicMass | 417.011288 |
| CLogP | 3.8265 |
| CLogS | -6.039 |
| H Acceptors | 5 |
| TotalSurfaceArea | 299.94 |
| Relative PSA | 0.19277 |
| PolarSurfaceArea | 81.03 |
| Druglikeness | -8.3938 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; 1,1-dinitrile |
| Shape Index | 0.44444 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Symmetricatoms | 4 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-[1-[(Z)-3-(4-bromophenyl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile | 2 - 2-[1-[(Z)-3-(4-bromophenyl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile
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