(E)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enamide
Formula:C23H16N3O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enamide |
| MolecularFormula | C23H16N3O4Br |
| Smiles | N#C/C(/C(Nc(ccc([N+]([O-])=O)c1)c1Br)=O)=C\c(cccc1)c1OCc1ccccc1 |
| InChI | InChI=1S/C23H16BrN3O4/c24-20-13-19(27(29)30)10-11-21(20)26-23(28)18(14-25)12-17-8-4-5-9-22(17)31-15-16-6-2-1-3-7-16/h1-13H,15H2,(H,26,28) |
| InChIK | XHXFBJVLXOIAFA-UHFFFAOYSA-N |
| TotalMolweight | 478.301 |
| Molweight | 478.301 |
| MonoisotopicMass | 477.032418 |
| CLogP | 4.14 |
| CLogS | -6.405 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 334.47 |
| Relative PSA | 0.23464 |
| PolarSurfaceArea | 107.94 |
| Druglikeness | -8.8129 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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