(E)-3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
Formula:C16H9N2O3I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile |
| MolecularFormula | C16H9N2O3I |
| Smiles | N#C/C(/C(c1cc([N+]([O-])=O)ccc1)=O)=C\c(cc1)ccc1I |
| InChI | InChI=1S/C16H9IN2O3/c17-14-6-4-11(5-7-14)8-13(10-18)16(20)12-2-1-3-15(9-12)19(21)22/h1-9H |
| InChIK | WODRTVYRHYQNDB-UHFFFAOYSA-N |
| TotalMolweight | 404.158 |
| Molweight | 404.158 |
| MonoisotopicMass | 403.965791 |
| CLogP | 2.6713 |
| CLogS | -5.588 |
| H Acceptors | 5 |
| TotalSurfaceArea | 247.14 |
| Relative PSA | 0.23072 |
| PolarSurfaceArea | 86.68 |
| Druglikeness | -8.2995 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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