(E)-1-chloro-4-(3-nitrophenyl)but-3-en-2-one
Formula:C10H8NO3Cl
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
(E)-1-chloro-4-(3-nitrophenyl)but-3-en-2-one is a drug-like molecule.
| MolName | (E)-1-chloro-4-(3-nitrophenyl)but-3-en-2-one |
| MolecularFormula | C10H8NO3Cl |
| Smiles | [O-][N+](c1cccc(/C=C/C(CCl)=O)c1)=O |
| InChI | InChI=1S/C10H8ClNO3/c11-7-10(13)5-4-8-2-1-3-9(6-8)12(14)15/h1-6H,7H2 |
| InChIK | DAFSFIUMRVWVBV-UHFFFAOYSA-N |
| TotalMolweight | 225.631 |
| Molweight | 225.631 |
| MonoisotopicMass | 225.019271 |
| CLogP | 1.4593 |
| CLogS | -3.307 |
| H Acceptors | 4 |
| TotalSurfaceArea | 170.36 |
| Relative PSA | 0.25511 |
| PolarSurfaceArea | 62.89 |
| Druglikeness | -5.1249 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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