(E)-2-cyano-N-(4-nitrophenyl)-3-(3-phenoxyphenyl)prop-2-enamide
Formula:C22H15N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(4-nitrophenyl)-3-(3-phenoxyphenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(4-nitrophenyl)-3-(3-phenoxyphenyl)prop-2-enamide |
| MolecularFormula | C22H15N3O4 |
| Smiles | N#C/C(/C(Nc(cc1)ccc1[N+]([O-])=O)=O)=C\c1cc(Oc2ccccc2)ccc1 |
| InChI | InChI=1S/C22H15N3O4/c23-15-17(22(26)24-18-9-11-19(12-10-18)25(27)28)13-16-5-4-8-21(14-16)29-20-6-2-1-3-7-20/h1-14H,(H,24,26) |
| InChIK | IGNUEHJGNGHDCJ-UHFFFAOYSA-N |
| TotalMolweight | 385.378 |
| Molweight | 385.378 |
| MonoisotopicMass | 385.106257 |
| CLogP | 3.4623 |
| CLogS | -6.527 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 302.08 |
| Relative PSA | 0.2598 |
| PolarSurfaceArea | 107.94 |
| Druglikeness | -6.8603 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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