[4-[(Z)-1-cyano-2-(3,4-dichlorophenyl)ethenyl]phenyl]urea
Formula:C16H11N3OCl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
[4-[(Z)-1-cyano-2-(3,4-dichlorophenyl)ethenyl]phenyl]urea is a drug-like molecule.
| MolName | [4-[(Z)-1-cyano-2-(3,4-dichlorophenyl)ethenyl]phenyl]urea |
| MolecularFormula | C16H11N3OCl2 |
| Smiles | NC(Nc(cc1)ccc1/C(/C#N)=C/c(cc1)cc(Cl)c1Cl)=O |
| InChI | InChI=1S/C16H11Cl2N3O/c17-14-6-1-10(8-15(14)18)7-12(9-19)11-2-4-13(5-3-11)21-16(20)22/h1-8H,(H3,20,21,22) |
| InChIK | CXKLKKJQZBAPFT-UHFFFAOYSA-N |
| TotalMolweight | 332.189 |
| Molweight | 332.189 |
| MonoisotopicMass | 331.027916 |
| CLogP | 3.6258 |
| CLogS | -5.706 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 248.01 |
| Relative PSA | 0.21503 |
| PolarSurfaceArea | 78.91 |
| Druglikeness | -3.1806 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Symmetricatoms | 2 |
| Amides | 2 |
| StereoCon |
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1 - [4-[(Z)-1-cyano-2-(3,4-dichlorophenyl)ethenyl]phenyl]urea | 2 - [4-[(Z)-1-cyano-2-(3,4-dichlorophenyl)ethenyl]phenyl]urea
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