(E)-3-(3-bromo-4-phenylmethoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
Formula:C23H15N3O4BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-bromo-4-phenylmethoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-(3-bromo-4-phenylmethoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide |
| MolecularFormula | C23H15N3O4BrCl |
| Smiles | N#C/C(/C(Nc(ccc([N+]([O-])=O)c1)c1Cl)=O)=C\c(cc1)cc(Br)c1OCc1ccccc1 |
| InChI | InChI=1S/C23H15BrClN3O4/c24-19-11-16(6-9-22(19)32-14-15-4-2-1-3-5-15)10-17(13-26)23(29)27-21-8-7-18(28(30)31)12-20(21)25/h1-12H,14H2,(H,27,29) |
| InChIK | SJPGFQJYSDHNMH-UHFFFAOYSA-N |
| TotalMolweight | 512.746 |
| Molweight | 512.746 |
| MonoisotopicMass | 510.993445 |
| CLogP | 4.746 |
| CLogS | -7.141 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 349.89 |
| Relative PSA | 0.2243 |
| PolarSurfaceArea | 107.94 |
| Druglikeness | -8.7351 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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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