(E)-1-morpholin-4-yl-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
Formula:C11H12N2O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-morpholin-4-yl-3-(5-nitrothiophen-2-yl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-morpholin-4-yl-3-(5-nitrothiophen-2-yl)prop-2-en-1-one |
| MolecularFormula | C11H12N2O4S |
| Smiles | [O-][N+](c1ccc(/C=C/C(N2CCOCC2)=O)s1)=O |
| InChI | InChI=1S/C11H12N2O4S/c14-10(12-5-7-17-8-6-12)3-1-9-2-4-11(18-9)13(15)16/h1-4H,5-8H2 |
| InChIK | DHRCCQNFGZPBGJ-UHFFFAOYSA-N |
| TotalMolweight | 268.292 |
| Molweight | 268.292 |
| MonoisotopicMass | 268.051778 |
| CLogP | 0.7977 |
| CLogS | -2.316 |
| H Acceptors | 6 |
| TotalSurfaceArea | 198.96 |
| Relative PSA | 0.38887 |
| PolarSurfaceArea | 103.6 |
| Druglikeness | -2.2643 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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