1-(3-chlorophenyl)-3-[(E)-2-isocyanatoethenyl]urea
Formula:C10H8N3O2Cl
Mutagenic:low
Tumorigenic:low
Reproductive Effective:low
1-(3-chlorophenyl)-3-[(E)-2-isocyanatoethenyl]urea is a drug-like molecule.
| MolName | 1-(3-chlorophenyl)-3-[(E)-2-isocyanatoethenyl]urea |
| MolecularFormula | C10H8N3O2Cl |
| Smiles | O=C(N/C=C/N=C=O)Nc1cccc(Cl)c1 |
| InChI | InChI=1S/C10H8ClN3O2/c11-8-2-1-3-9(6-8)14-10(16)13-5-4-12-7-15/h1-6H,(H2,13,14,16) |
| InChIK | GZEKFBKRQXXTBA-UHFFFAOYSA-N |
| TotalMolweight | 237.646 |
| Molweight | 237.646 |
| MonoisotopicMass | 237.030504 |
| CLogP | 1.0527 |
| CLogS | -3.851 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 186.17 |
| Relative PSA | 0.32503 |
| PolarSurfaceArea | 70.56 |
| Druglikeness | -5.0643 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | isocyanate type |
| Shape Index | 0.75 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Amides | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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