(E)-3-(3,5-diiodo-2-phenylmethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
Formula:C23H14N2O4I2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3,5-diiodo-2-phenylmethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-3-(3,5-diiodo-2-phenylmethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile |
| MolecularFormula | C23H14N2O4I2 |
| Smiles | N#C/C(/C(c1cc([N+]([O-])=O)ccc1)=O)=C\c1cc(I)cc(I)c1OCc1ccccc1 |
| InChI | InChI=1S/C23H14I2N2O4/c24-19-10-17(23(21(25)12-19)31-14-15-5-2-1-3-6-15)9-18(13-26)22(28)16-7-4-8-20(11-16)27(29)30/h1-12H,14H2 |
| InChIK | QROUNVFYJGPBRQ-UHFFFAOYSA-N |
| TotalMolweight | 636.174 |
| Molweight | 636.174 |
| MonoisotopicMass | 635.904304 |
| CLogP | 4.4565 |
| CLogS | -7.945 |
| H Acceptors | 6 |
| TotalSurfaceArea | 356.94 |
| Relative PSA | 0.18776 |
| PolarSurfaceArea | 95.91 |
| Druglikeness | -8.4415 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.51613 |
| 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 |
| AcidicOxygens | 1 |
| StereoCon |
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