(Z)-2-[4-(5-nitropyridin-2-yl)oxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
Formula:C21H12N3O3F3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(Z)-2-[4-(5-nitropyridin-2-yl)oxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (Z)-2-[4-(5-nitropyridin-2-yl)oxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile |
| MolecularFormula | C21H12N3O3F3 |
| Smiles | N#C/C(/c(cc1)ccc1Oc(cc1)ncc1[N+]([O-])=O)=C\c1ccc(C(F)(F)F)cc1 |
| InChI | InChI=1S/C21H12F3N3O3/c22-21(23,24)17-5-1-14(2-6-17)11-16(12-25)15-3-8-19(9-4-15)30-20-10-7-18(13-26-20)27(28)29/h1-11,13H |
| InChIK | MUTGQLMTTLGQSV-UHFFFAOYSA-N |
| TotalMolweight | 411.338 |
| Molweight | 411.338 |
| MonoisotopicMass | 411.083076 |
| CLogP | 4.0054 |
| CLogS | -6.894 |
| H Acceptors | 6 |
| TotalSurfaceArea | 301.09 |
| Relative PSA | 0.21572 |
| PolarSurfaceArea | 91.73 |
| 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 | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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