(E)-2-benzoyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
Formula:C20H12N2O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-benzoyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-benzoyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile |
| MolecularFormula | C20H12N2O4 |
| Smiles | N#C/C(/C(c1ccccc1)=O)=C\c1ccc(-c2cccc([N+]([O-])=O)c2)o1 |
| InChI | InChI=1S/C20H12N2O4/c21-13-16(20(23)14-5-2-1-3-6-14)12-18-9-10-19(26-18)15-7-4-8-17(11-15)22(24)25/h1-12H |
| InChIK | IGDCQMUJGZLEJU-UHFFFAOYSA-N |
| TotalMolweight | 344.325 |
| Molweight | 344.325 |
| MonoisotopicMass | 344.079708 |
| CLogP | 3.1731 |
| CLogS | -6.032 |
| H Acceptors | 6 |
| TotalSurfaceArea | 270.31 |
| Relative PSA | 0.26314 |
| PolarSurfaceArea | 99.82 |
| Druglikeness | -7.6223 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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