(Z)-2-[4-(4-nitrophenoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
Formula:C22H13N2O3F3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(Z)-2-[4-(4-nitrophenoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (Z)-2-[4-(4-nitrophenoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile |
| MolecularFormula | C22H13N2O3F3 |
| Smiles | N#C/C(/c(cc1)ccc1Oc(cc1)ccc1[N+]([O-])=O)=C\c1ccc(C(F)(F)F)cc1 |
| InChI | InChI=1S/C22H13F3N2O3/c23-22(24,25)18-5-1-15(2-6-18)13-17(14-26)16-3-9-20(10-4-16)30-21-11-7-19(8-12-21)27(28)29/h1-13H |
| InChIK | MROHPEDSTYYIPB-UHFFFAOYSA-N |
| TotalMolweight | 410.35 |
| Molweight | 410.35 |
| MonoisotopicMass | 410.087827 |
| CLogP | 4.6549 |
| CLogS | -7.164 |
| H Acceptors | 5 |
| TotalSurfaceArea | 302.33 |
| Relative PSA | 0.17855 |
| PolarSurfaceArea | 78.84 |
| Druglikeness | -17.37 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 8 |
| AcidicOxygens | 1 |
| StereoCon |
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