(E)-2-(3-fluorophenyl)-3-[4-(5-nitropyridin-2-yl)oxyphenyl]prop-2-enenitrile
Formula:C20H12N3O3F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-2-(3-fluorophenyl)-3-[4-(5-nitropyridin-2-yl)oxyphenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(3-fluorophenyl)-3-[4-(5-nitropyridin-2-yl)oxyphenyl]prop-2-enenitrile |
| MolecularFormula | C20H12N3O3F |
| Smiles | N#C/C(/c1cccc(F)c1)=C/c(cc1)ccc1Oc(cc1)ncc1[N+]([O-])=O |
| InChI | InChI=1S/C20H12FN3O3/c21-17-3-1-2-15(11-17)16(12-22)10-14-4-7-19(8-5-14)27-20-9-6-18(13-23-20)24(25)26/h1-11,13H |
| InChIK | WWJAWWOQLPXLSE-UHFFFAOYSA-N |
| TotalMolweight | 361.331 |
| Molweight | 361.331 |
| MonoisotopicMass | 361.08627 |
| CLogP | 3.2579 |
| CLogS | -6.43 |
| H Acceptors | 6 |
| TotalSurfaceArea | 277.98 |
| Relative PSA | 0.23365 |
| PolarSurfaceArea | 91.73 |
| Druglikeness | -11.52 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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