(E)-2-benzoyl-3-(5-nitrofuran-2-yl)prop-2-enenitrile
Formula:C14H8N2O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-benzoyl-3-(5-nitrofuran-2-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-benzoyl-3-(5-nitrofuran-2-yl)prop-2-enenitrile |
| MolecularFormula | C14H8N2O4 |
| Smiles | N#C/C(/C(c1ccccc1)=O)=C\c1ccc([N+]([O-])=O)o1 |
| InChI | InChI=1S/C14H8N2O4/c15-9-11(14(17)10-4-2-1-3-5-10)8-12-6-7-13(20-12)16(18)19/h1-8H |
| InChIK | VSALCBDLRLQDEM-UHFFFAOYSA-N |
| TotalMolweight | 268.228 |
| Molweight | 268.228 |
| MonoisotopicMass | 268.048408 |
| CLogP | 1.7743 |
| CLogS | -4.779 |
| H Acceptors | 6 |
| TotalSurfaceArea | 210.55 |
| Relative PSA | 0.33783 |
| PolarSurfaceArea | 99.82 |
| Druglikeness | -6.653 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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