(E)-3-chloro-1-(2-chloro-5-nitrophenyl)prop-2-en-1-one
Formula:C9H5NO3Cl2
Mutagenic:low
Tumorigenic:low
Reproductive Effective:high
(E)-3-chloro-1-(2-chloro-5-nitrophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-chloro-1-(2-chloro-5-nitrophenyl)prop-2-en-1-one |
| MolecularFormula | C9H5NO3Cl2 |
| Smiles | [O-][N+](c(cc1)cc(C(/C=C/Cl)=O)c1Cl)=O |
| InChI | InChI=1S/C9H5Cl2NO3/c10-4-3-9(13)7-5-6(12(14)15)1-2-8(7)11/h1-5H |
| InChIK | UQCXMANLCFGIDO-UHFFFAOYSA-N |
| TotalMolweight | 246.049 |
| Molweight | 246.049 |
| MonoisotopicMass | 244.964648 |
| CLogP | 1.6074 |
| CLogS | -4.113 |
| H Acceptors | 4 |
| TotalSurfaceArea | 172.02 |
| Relative PSA | 0.25265 |
| PolarSurfaceArea | 62.89 |
| Druglikeness | -5.2397 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | aromatic nitro; 3-halo-enone |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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