(E)-3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enenitrile
Formula:C10H5N2O2F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enenitrile |
| MolecularFormula | C10H5N2O2F3 |
| Smiles | N#C/C=C/c(ccc(C(F)(F)F)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C10H5F3N2O2/c11-10(12,13)8-4-3-7(2-1-5-14)9(6-8)15(16)17/h1-4,6H |
| InChIK | RUJUFJLNFZQWLI-UHFFFAOYSA-N |
| TotalMolweight | 242.156 |
| Molweight | 242.156 |
| MonoisotopicMass | 242.030312 |
| CLogP | 1.9225 |
| CLogS | -3.91 |
| H Acceptors | 4 |
| TotalSurfaceArea | 174.6 |
| Relative PSA | 0.25189 |
| PolarSurfaceArea | 69.61 |
| Druglikeness | -18.131 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 17 |
| 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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