2-[(E)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile
Formula:C18H11N3Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile is a drug-like molecule.
| MolName | 2-[(E)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile |
| MolecularFormula | C18H11N3Cl2 |
| Smiles | N#CC(C#N)=C/C=C(\c(cc1)ccc1Cl)/Nc(cc1)ccc1Cl |
| InChI | InChI=1S/C18H11Cl2N3/c19-15-4-2-14(3-5-15)18(10-1-13(11-21)12-22)23-17-8-6-16(20)7-9-17/h1-10,23H |
| InChIK | IKJVCXFGRCEALT-UHFFFAOYSA-N |
| TotalMolweight | 340.212 |
| Molweight | 340.212 |
| MonoisotopicMass | 339.033001 |
| CLogP | 4.6737 |
| CLogS | -5.76 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 268.16 |
| Relative PSA | 0.14387 |
| PolarSurfaceArea | 59.61 |
| Druglikeness | -7.6775 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; 1,1-dinitrile |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Symmetricatoms | 6 |
| StereoCon |
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1 - 2-[(E)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile | 2 - 2-[(E)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile
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