(E)-1-(4-nitrophenyl)-3-[4-(thietan-3-yloxy)phenyl]prop-2-en-1-one
Formula:C18H15NO4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-(4-nitrophenyl)-3-[4-(thietan-3-yloxy)phenyl]prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(4-nitrophenyl)-3-[4-(thietan-3-yloxy)phenyl]prop-2-en-1-one |
| MolecularFormula | C18H15NO4S |
| Smiles | [O-][N+](c(cc1)ccc1C(/C=C/c(cc1)ccc1OC1CSC1)=O)=O |
| InChI | InChI=1S/C18H15NO4S/c20-18(14-4-6-15(7-5-14)19(21)22)10-3-13-1-8-16(9-2-13)23-17-11-24-12-17/h1-10,17H,11-12H2 |
| InChIK | WNZPESQWOXQHME-UHFFFAOYSA-N |
| TotalMolweight | 341.386 |
| Molweight | 341.386 |
| MonoisotopicMass | 341.072179 |
| CLogP | 2.4268 |
| CLogS | -5.149 |
| H Acceptors | 5 |
| TotalSurfaceArea | 254.95 |
| Relative PSA | 0.27829 |
| PolarSurfaceArea | 97.42 |
| Druglikeness | -4.1196 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.70833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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