(E)-4-oxo-4-[(4-phenyloxan-4-yl)methylamino]but-2-enoate
Formula:C16H18NO4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-oxo-4-[(4-phenyloxan-4-yl)methylamino]but-2-enoate is a drug-like molecule.
| MolName | (E)-4-oxo-4-[(4-phenyloxan-4-yl)methylamino]but-2-enoate |
| MolecularFormula | C16H18NO4 |
| Smiles | [O-]C(/C=C/C(NCC1(CCOCC1)c1ccccc1)=O)=O |
| InChI | InChI=1S/C16H19NO4/c18-14(6-7-15(19)20)17-12-16(8-10-21-11-9-16)13-4-2-1-3-5-13/h1-7H,8-12H2,(H,17,18)(H,19,20)/p-1 |
| InChIK | CHASDOOQJXSCFY-UHFFFAOYSA-M |
| TotalMolweight | 288.322 |
| Molweight | 288.322 |
| MonoisotopicMass | 288.123584 |
| CLogP | -1.2076 |
| CLogS | -2.337 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 229.96 |
| Relative PSA | 0.26883 |
| PolarSurfaceArea | 78.46 |
| Druglikeness | -2.3567 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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