(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide
Formula:C20H12N3O5Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide |
| MolecularFormula | C20H12N3O5Br |
| Smiles | N#C/C(/C(Nc(ccc([N+]([O-])=O)c1)c1O)=O)=C\c1ccc(-c(cc2)ccc2Br)o1 |
| InChI | InChI=1S/C20H12BrN3O5/c21-14-3-1-12(2-4-14)19-8-6-16(29-19)9-13(11-22)20(26)23-17-7-5-15(24(27)28)10-18(17)25/h1-10,25H,(H,23,26) |
| InChIK | ATLLHOJKHJRBAH-UHFFFAOYSA-N |
| TotalMolweight | 454.235 |
| Molweight | 454.235 |
| MonoisotopicMass | 452.996033 |
| CLogP | 3.3851 |
| CLogS | -6.228 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 306.75 |
| Relative PSA | 0.31195 |
| PolarSurfaceArea | 132.08 |
| Druglikeness | -7.5683 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide | 2 - (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide
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