(E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enamide
Formula:C23H14N3O4ClI2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enamide is not a drug-like molecule.
| MolName | (E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enamide |
| MolecularFormula | C23H14N3O4ClI2 |
| Smiles | N#C/C(/C(Nc(ccc(Cl)c1)c1[N+]([O-])=O)=O)=C\c(cc1I)cc(I)c1OCc1ccccc1 |
| InChI | InChI=1S/C23H14ClI2N3O4/c24-17-6-7-20(21(11-17)29(31)32)28-23(30)16(12-27)8-15-9-18(25)22(19(26)10-15)33-13-14-4-2-1-3-5-14/h1-11H,13H2,(H,28,30) |
| InChIK | YXWWYCZVWBVGCR-UHFFFAOYSA-N |
| TotalMolweight | 685.634 |
| Molweight | 685.634 |
| MonoisotopicMass | 684.87623 |
| CLogP | 4.895 |
| CLogS | -8.339 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 383.82 |
| Relative PSA | 0.20447 |
| PolarSurfaceArea | 107.94 |
| Druglikeness | -6.4354 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.57576 |
| 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 | 3 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enamide | 2 - (E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enamide
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