(E)-2-cyano-3-(3,5-dibromo-4-phenylmethoxyphenyl)-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide
Formula:C23H15N3O5Br2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-(3,5-dibromo-4-phenylmethoxyphenyl)-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide is not a drug-like molecule.
| MolName | (E)-2-cyano-3-(3,5-dibromo-4-phenylmethoxyphenyl)-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide |
| MolecularFormula | C23H15N3O5Br2 |
| Smiles | N#C/C(/C(Nc(ccc([N+]([O-])=O)c1)c1O)=O)=C\c(cc1Br)cc(Br)c1OCc1ccccc1 |
| InChI | InChI=1S/C23H15Br2N3O5/c24-18-9-15(10-19(25)22(18)33-13-14-4-2-1-3-5-14)8-16(12-26)23(30)27-20-7-6-17(28(31)32)11-21(20)29/h1-11,29H,13H2,(H,27,30) |
| InChIK | DONWTTKYPDKEMV-UHFFFAOYSA-N |
| TotalMolweight | 573.196 |
| Molweight | 573.196 |
| MonoisotopicMass | 570.937844 |
| CLogP | 4.5195 |
| CLogS | -6.943 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 359.45 |
| Relative PSA | 0.25478 |
| PolarSurfaceArea | 128.17 |
| Druglikeness | -8.7782 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.60606 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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