(E)-3-(5-iodofuran-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile
Formula:C14H7N2O4I
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-(5-iodofuran-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(5-iodofuran-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile |
| MolecularFormula | C14H7N2O4I |
| Smiles | N#C/C(/C(c1cc([N+]([O-])=O)ccc1)=O)=C\c(o1)ccc1I |
| InChI | InChI=1S/C14H7IN2O4/c15-13-5-4-12(21-13)7-10(8-16)14(18)9-2-1-3-11(6-9)17(19)20/h1-7H |
| InChIK | OQOXWQMHHSSYAB-UHFFFAOYSA-N |
| TotalMolweight | 394.12 |
| Molweight | 394.12 |
| MonoisotopicMass | 393.945056 |
| CLogP | 1.9574 |
| CLogS | -5.033 |
| H Acceptors | 6 |
| TotalSurfaceArea | 236.83 |
| Relative PSA | 0.30034 |
| PolarSurfaceArea | 99.82 |
| Druglikeness | -7.0782 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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