(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one
Formula:C17H10NO4ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one |
| MolecularFormula | C17H10NO4ClS |
| Smiles | [O-][N+](c(cc1)cc(Cl)c1-c1ccc(/C=C/C(c2cccs2)=O)o1)=O |
| InChI | InChI=1S/C17H10ClNO4S/c18-14-10-11(19(21)22)3-6-13(14)16-8-5-12(23-16)4-7-15(20)17-2-1-9-24-17/h1-10H |
| InChIK | IBXSYEJRWKTTJF-UHFFFAOYSA-N |
| TotalMolweight | 359.788 |
| Molweight | 359.788 |
| MonoisotopicMass | 359.001906 |
| CLogP | 3.7937 |
| CLogS | -6.506 |
| H Acceptors | 5 |
| TotalSurfaceArea | 261.75 |
| Relative PSA | 0.29773 |
| PolarSurfaceArea | 104.27 |
| Druglikeness | -1.3327 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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