(3Z)-2-amino-4-(2,4-dichlorophenyl)buta-1,3-diene-1,1,3-tricarbonitrile
Formula:C13H6N4Cl2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(3Z)-2-amino-4-(2,4-dichlorophenyl)buta-1,3-diene-1,1,3-tricarbonitrile is a drug-like molecule.
| MolName | (3Z)-2-amino-4-(2,4-dichlorophenyl)buta-1,3-diene-1,1,3-tricarbonitrile |
| MolecularFormula | C13H6N4Cl2 |
| Smiles | NC(/C(/C#N)=C/c(ccc(Cl)c1)c1Cl)=C(C#N)C#N |
| InChI | InChI=1S/C13H6Cl2N4/c14-11-2-1-8(12(15)4-11)3-9(5-16)13(19)10(6-17)7-18/h1-4H,19H2 |
| InChIK | KGRDVVAZMXEPNO-UHFFFAOYSA-N |
| TotalMolweight | 289.125 |
| Molweight | 289.125 |
| MonoisotopicMass | 287.99695 |
| CLogP | 3.0039 |
| CLogS | -5.007 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 225.38 |
| Relative PSA | 0.24825 |
| PolarSurfaceArea | 97.39 |
| Druglikeness | -9.0179 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB; 1,1-dinitrile |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (3Z)-2-amino-4-(2,4-dichlorophenyl)buta-1,3-diene-1,1,3-tricarbonitrile | 2 - (3Z)-2-amino-4-(2,4-dichlorophenyl)buta-1,3-diene-1,1,3-tricarbonitrile
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