(E)-2-cyano-N-(4-hydroxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
Formula:C16H11N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(4-hydroxyphenyl)-3-(3-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(4-hydroxyphenyl)-3-(3-nitrophenyl)prop-2-enamide |
| MolecularFormula | C16H11N3O4 |
| Smiles | N#C/C(/C(Nc(cc1)ccc1O)=O)=C\c1cccc([N+]([O-])=O)c1 |
| InChI | InChI=1S/C16H11N3O4/c17-10-12(8-11-2-1-3-14(9-11)19(22)23)16(21)18-13-4-6-15(20)7-5-13/h1-9,20H,(H,18,21) |
| InChIK | SONKXNPLKOZJIV-UHFFFAOYSA-N |
| TotalMolweight | 309.28 |
| Molweight | 309.28 |
| MonoisotopicMass | 309.074957 |
| CLogP | 1.721 |
| CLogS | -3.934 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 238.67 |
| Relative PSA | 0.34181 |
| PolarSurfaceArea | 118.94 |
| Druglikeness | -6.8294 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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