(E)-2-(4-fluorophenyl)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enenitrile
Formula:C22H15N2O3F
Mutagenic:none
Tumorigenic:low
Reproductive Effective:high
(E)-2-(4-fluorophenyl)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(4-fluorophenyl)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enenitrile |
| MolecularFormula | C22H15N2O3F |
| Smiles | N#C/C(/c(cc1)ccc1F)=C/c(cc1)cc([N+]([O-])=O)c1OCc1ccccc1 |
| InChI | InChI=1S/C22H15FN2O3/c23-20-9-7-18(8-10-20)19(14-24)12-17-6-11-22(21(13-17)25(26)27)28-15-16-4-2-1-3-5-16/h1-13H,15H2 |
| InChIK | GXRXIYQWQLWGIP-UHFFFAOYSA-N |
| TotalMolweight | 374.37 |
| Molweight | 374.37 |
| MonoisotopicMass | 374.106671 |
| CLogP | 3.8599 |
| CLogS | -5.744 |
| H Acceptors | 5 |
| TotalSurfaceArea | 292.98 |
| Relative PSA | 0.18424 |
| PolarSurfaceArea | 78.84 |
| Druglikeness | -11.671 |
| Mutagenic | none |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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