(E)-3-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
Formula:C22H16N3O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide |
| MolecularFormula | C22H16N3O5Br |
| Smiles | N#C/C(/C(NCc1ccco1)=O)=C\c(cc1)cc(Br)c1OCc(cc1)ccc1[N+]([O-])=O |
| InChI | InChI=1S/C22H16BrN3O5/c23-20-11-16(10-17(12-24)22(27)25-13-19-2-1-9-30-19)5-8-21(20)31-14-15-3-6-18(7-4-15)26(28)29/h1-11H,13-14H2,(H,25,27) |
| InChIK | RGMJGXCPZBEYSZ-UHFFFAOYSA-N |
| TotalMolweight | 482.289 |
| Molweight | 482.289 |
| MonoisotopicMass | 481.027333 |
| CLogP | 3.0381 |
| CLogS | -5.903 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 337.92 |
| Relative PSA | 0.274 |
| PolarSurfaceArea | 121.08 |
| Druglikeness | -8.4282 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.64516 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide | 2 - (E)-3-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
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