2-chloro-1-[(E)-2-nitroethenyl]-4-(trifluoromethyl)benzene
Formula:C9H5NO2ClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-chloro-1-[(E)-2-nitroethenyl]-4-(trifluoromethyl)benzene is a drug-like molecule.
| MolName | 2-chloro-1-[(E)-2-nitroethenyl]-4-(trifluoromethyl)benzene |
| MolecularFormula | C9H5NO2ClF3 |
| Smiles | [O-][N+](/C=C/c(ccc(C(F)(F)F)c1)c1Cl)=O |
| InChI | InChI=1S/C9H5ClF3NO2/c10-8-5-7(9(11,12)13)2-1-6(8)3-4-14(15)16/h1-5H |
| InChIK | MXCRZMFCFGXXFG-UHFFFAOYSA-N |
| TotalMolweight | 251.591 |
| Molweight | 251.591 |
| MonoisotopicMass | 250.99609 |
| CLogP | 2.2241 |
| CLogS | -4.14 |
| H Acceptors | 3 |
| TotalSurfaceArea | 168.31 |
| Relative PSA | 0.18074 |
| PolarSurfaceArea | 45.82 |
| Druglikeness | -14.091 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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