(E)-3-(3-nitrophenyl)-1-thiophen-2-ylprop-2-en-1-one
Formula:C13H9NO3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-nitrophenyl)-1-thiophen-2-ylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(3-nitrophenyl)-1-thiophen-2-ylprop-2-en-1-one |
| MolecularFormula | C13H9NO3S |
| Smiles | [O-][N+](c1cccc(/C=C/C(c2cccs2)=O)c1)=O |
| InChI | InChI=1S/C13H9NO3S/c15-12(13-5-2-8-18-13)7-6-10-3-1-4-11(9-10)14(16)17/h1-9H |
| InChIK | YNTQJIBSFGNMIH-UHFFFAOYSA-N |
| TotalMolweight | 259.284 |
| Molweight | 259.284 |
| MonoisotopicMass | 259.030314 |
| CLogP | 2.2488 |
| CLogS | -4.31 |
| H Acceptors | 4 |
| TotalSurfaceArea | 196.88 |
| Relative PSA | 0.32416 |
| PolarSurfaceArea | 91.13 |
| Druglikeness | -2.3455 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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