(E)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile
Formula:C20H11N2O4BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile |
| MolecularFormula | C20H11N2O4BrS |
| Smiles | N#C/C(/C(c1cc([N+]([O-])=O)ccc1)=O)=C\c(o1)cc(Br)c1Sc1ccccc1 |
| InChI | InChI=1S/C20H11BrN2O4S/c21-18-11-16(27-20(18)28-17-7-2-1-3-8-17)10-14(12-22)19(24)13-5-4-6-15(9-13)23(25)26/h1-11H |
| InChIK | DELCPHJLXLNHGV-UHFFFAOYSA-N |
| TotalMolweight | 455.287 |
| Molweight | 455.287 |
| MonoisotopicMass | 453.962289 |
| CLogP | 4.0666 |
| CLogS | -6.637 |
| H Acceptors | 6 |
| TotalSurfaceArea | 306.43 |
| Relative PSA | 0.2892 |
| PolarSurfaceArea | 125.12 |
| Druglikeness | -13.728 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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