2-[(E)-2-[4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-5-nitrobenzonitrile
Formula:C22H15N2O3F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[(E)-2-[4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-5-nitrobenzonitrile is a drug-like molecule.
| MolName | 2-[(E)-2-[4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-5-nitrobenzonitrile |
| MolecularFormula | C22H15N2O3F |
| Smiles | N#Cc1c(/C=C/c(cc2)ccc2OCc(cc2)ccc2F)ccc([N+]([O-])=O)c1 |
| InChI | InChI=1S/C22H15FN2O3/c23-20-8-2-17(3-9-20)15-28-22-11-4-16(5-12-22)1-6-18-7-10-21(25(26)27)13-19(18)14-24/h1-13H,15H2 |
| InChIK | WHUHUANHEQPIGS-UHFFFAOYSA-N |
| TotalMolweight | 374.37 |
| Molweight | 374.37 |
| MonoisotopicMass | 374.106671 |
| CLogP | 4.2295 |
| CLogS | -6.64 |
| H Acceptors | 5 |
| TotalSurfaceArea | 294.77 |
| Relative PSA | 0.18313 |
| PolarSurfaceArea | 78.84 |
| Druglikeness | -12.36 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.67857 |
| 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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