(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
Formula:C20H12N3O4Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide |
| MolecularFormula | C20H12N3O4Br |
| Smiles | N#C/C(/C(Nc(cc1)ccc1[N+]([O-])=O)=O)=C\c1ccc(-c(cc2)ccc2Br)o1 |
| InChI | InChI=1S/C20H12BrN3O4/c21-15-3-1-13(2-4-15)19-10-9-18(28-19)11-14(12-22)20(25)23-16-5-7-17(8-6-16)24(26)27/h1-11H,(H,23,25) |
| InChIK | SOPXBMBDWBILPY-UHFFFAOYSA-N |
| TotalMolweight | 438.236 |
| Molweight | 438.236 |
| MonoisotopicMass | 437.001118 |
| CLogP | 3.7308 |
| CLogS | -6.524 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 300.4 |
| Relative PSA | 0.27493 |
| PolarSurfaceArea | 111.85 |
| Druglikeness | -7.5932 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide | 2 - (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off