(E)-2-cyano-3-(furan-2-yl)-N-(2-nitrophenyl)prop-2-enamide
Formula:C14H9N3O4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-(furan-2-yl)-N-(2-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-(furan-2-yl)-N-(2-nitrophenyl)prop-2-enamide |
| MolecularFormula | C14H9N3O4 |
| Smiles | N#C/C(/C(Nc(cccc1)c1[N+]([O-])=O)=O)=C\c1ccco1 |
| InChI | InChI=1S/C14H9N3O4/c15-9-10(8-11-4-3-7-21-11)14(18)16-12-5-1-2-6-13(12)17(19)20/h1-8H,(H,16,18) |
| InChIK | RGIHKPLDSYJNBR-UHFFFAOYSA-N |
| TotalMolweight | 283.242 |
| Molweight | 283.242 |
| MonoisotopicMass | 283.059307 |
| CLogP | 1.2554 |
| CLogS | -3.912 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 222.01 |
| Relative PSA | 0.37201 |
| PolarSurfaceArea | 111.85 |
| Druglikeness | -7.014 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.52381 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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