2-[(Z)-3-(4-bromophenyl)-3-chloroprop-2-enylidene]propanedinitrile
Formula:C12H6N2BrCl
Mutagenic:high
Tumorigenic:low
Reproductive Effective:low
2-[(Z)-3-(4-bromophenyl)-3-chloroprop-2-enylidene]propanedinitrile is a drug-like molecule.
| MolName | 2-[(Z)-3-(4-bromophenyl)-3-chloroprop-2-enylidene]propanedinitrile |
| MolecularFormula | C12H6N2BrCl |
| Smiles | N#CC(C#N)=C/C=C(/c(cc1)ccc1Br)\Cl |
| InChI | InChI=1S/C12H6BrClN2/c13-11-4-2-10(3-5-11)12(14)6-1-9(7-15)8-16/h1-6H |
| InChIK | KJKQFLURDRNVJA-UHFFFAOYSA-N |
| TotalMolweight | 293.551 |
| Molweight | 293.551 |
| MonoisotopicMass | 291.940286 |
| CLogP | 3.5083 |
| CLogS | -3.239 |
| H Acceptors | 2 |
| TotalSurfaceArea | 200.15 |
| Relative PSA | 0.1355 |
| PolarSurfaceArea | 47.58 |
| Druglikeness | -10.59 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | twice activated DB; allyl/benzyl chloride; 1,1-dinitrile |
| Shape Index | 0.6875 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - 2-[(Z)-3-(4-bromophenyl)-3-chloroprop-2-enylidene]propanedinitrile | 2 - 2-[(Z)-3-(4-bromophenyl)-3-chloroprop-2-enylidene]propanedinitrile
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