(E)-2-benzoyl-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]prop-2-enenitrile
Formula:C20H11N2O4Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-benzoyl-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-benzoyl-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]prop-2-enenitrile |
| MolecularFormula | C20H11N2O4Cl |
| Smiles | N#C/C(/C(c1ccccc1)=O)=C\c1ccc(-c(cc(cc2)[N+]([O-])=O)c2Cl)o1 |
| InChI | InChI=1S/C20H11ClN2O4/c21-18-8-6-15(23(25)26)11-17(18)19-9-7-16(27-19)10-14(12-22)20(24)13-4-2-1-3-5-13/h1-11H |
| InChIK | ZCFQTEAIQHRPOS-UHFFFAOYSA-N |
| TotalMolweight | 378.77 |
| Molweight | 378.77 |
| MonoisotopicMass | 378.040735 |
| CLogP | 3.7791 |
| CLogS | -6.768 |
| H Acceptors | 6 |
| TotalSurfaceArea | 285.73 |
| Relative PSA | 0.24894 |
| PolarSurfaceArea | 99.82 |
| Druglikeness | -7.5387 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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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