(E)-N-(2-bromo-4-nitrophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enamide
Formula:C23H13N3O4BrClI2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-(2-bromo-4-nitrophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enamide is not a drug-like molecule.
| MolName | (E)-N-(2-bromo-4-nitrophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enamide |
| MolecularFormula | C23H13N3O4BrClI2 |
| Smiles | N#C/C(/C(Nc(ccc([N+]([O-])=O)c1)c1Br)=O)=C\c(cc1I)cc(I)c1OCc(cc1)ccc1Cl |
| InChI | InChI=1S/C23H13BrClI2N3O4/c24-18-10-17(30(32)33)5-6-21(18)29-23(31)15(11-28)7-14-8-19(26)22(20(27)9-14)34-12-13-1-3-16(25)4-2-13/h1-10H,12H2,(H,29,31) |
| InChIK | POTOHQUTEOLRAA-UHFFFAOYSA-N |
| TotalMolweight | 764.53 |
| Molweight | 764.53 |
| MonoisotopicMass | 762.786741 |
| CLogP | 5.6202 |
| CLogS | -9.173 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 402.45 |
| Relative PSA | 0.19501 |
| PolarSurfaceArea | 107.94 |
| Druglikeness | -8.2254 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.61765 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-(2-bromo-4-nitrophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enamide | 2 - (E)-N-(2-bromo-4-nitrophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enamide
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