(E)-3-(5-nitrothiophen-2-yl)-1-(4-phenylphenyl)prop-2-en-1-one
Formula:C19H13NO3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(5-nitrothiophen-2-yl)-1-(4-phenylphenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(5-nitrothiophen-2-yl)-1-(4-phenylphenyl)prop-2-en-1-one |
| MolecularFormula | C19H13NO3S |
| Smiles | [O-][N+](c1ccc(/C=C/C(c(cc2)ccc2-c2ccccc2)=O)s1)=O |
| InChI | InChI=1S/C19H13NO3S/c21-18(12-10-17-11-13-19(24-17)20(22)23)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H |
| InChIK | VJHZAISNGFSLGD-UHFFFAOYSA-N |
| TotalMolweight | 335.382 |
| Molweight | 335.382 |
| MonoisotopicMass | 335.061614 |
| CLogP | 4.0976 |
| CLogS | -6.546 |
| H Acceptors | 4 |
| TotalSurfaceArea | 256.64 |
| Relative PSA | 0.24868 |
| PolarSurfaceArea | 91.13 |
| Druglikeness | -3.2156 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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