2-[4-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate
Formula:C18H13N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate is a drug-like molecule.
| MolName | 2-[4-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate |
| MolecularFormula | C18H13N2O4 |
| Smiles | N#C/C(/C(Nc1ccccc1)=O)=C\c(cc1)ccc1OCC([O-])=O |
| InChI | InChI=1S/C18H14N2O4/c19-11-14(18(23)20-15-4-2-1-3-5-15)10-13-6-8-16(9-7-13)24-12-17(21)22/h1-10H,12H2,(H,20,23)(H,21,22)/p-1 |
| InChIK | YEDRSCKYZHHGMG-UHFFFAOYSA-M |
| TotalMolweight | 321.311 |
| Molweight | 321.311 |
| MonoisotopicMass | 321.087533 |
| CLogP | -0.0277 |
| CLogS | -3.563 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 257.69 |
| Relative PSA | 0.29252 |
| PolarSurfaceArea | 102.25 |
| Druglikeness | -1.6157 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[4-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate | 2 - 2-[4-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate
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