(E)-2-cyano-N-(2-fluoro-5-nitrophenyl)-3-[4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide
Formula:C27H18N3O4F
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
(E)-2-cyano-N-(2-fluoro-5-nitrophenyl)-3-[4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(2-fluoro-5-nitrophenyl)-3-[4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide |
| MolecularFormula | C27H18N3O4F |
| Smiles | N#C/C(/C(Nc(cc(cc1)[N+]([O-])=O)c1F)=O)=C\c(cc1)ccc1OCc1cccc2ccccc12 |
| InChI | InChI=1S/C27H18FN3O4/c28-25-13-10-22(31(33)34)15-26(25)30-27(32)21(16-29)14-18-8-11-23(12-9-18)35-17-20-6-3-5-19-4-1-2-7-24(19)20/h1-15H,17H2,(H,30,32) |
| InChIK | ZUIOHMGXHMQDTJ-UHFFFAOYSA-N |
| TotalMolweight | 467.455 |
| Molweight | 467.455 |
| MonoisotopicMass | 467.128135 |
| CLogP | 4.71 |
| CLogS | -7.491 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 356.79 |
| Relative PSA | 0.21996 |
| PolarSurfaceArea | 107.94 |
| Druglikeness | -8.3629 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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