(E)-3-(4-nitrophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
Formula:C19H18N2O5S
Mutagenic:none
Tumorigenic:low
Reproductive Effective:low
(E)-3-(4-nitrophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(4-nitrophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one |
| MolecularFormula | C19H18N2O5S |
| Smiles | [O-][N+](c1ccc(/C=C/C(c(cc2)ccc2S(N2CCCC2)(=O)=O)=O)cc1)=O |
| InChI | InChI=1S/C19H18N2O5S/c22-19(12-5-15-3-8-17(9-4-15)21(23)24)16-6-10-18(11-7-16)27(25,26)20-13-1-2-14-20/h3-12H,1-2,13-14H2 |
| InChIK | IKZJXOJUUWXWTB-UHFFFAOYSA-N |
| TotalMolweight | 386.427 |
| Molweight | 386.427 |
| MonoisotopicMass | 386.093643 |
| CLogP | 2.247 |
| CLogS | -4.125 |
| H Acceptors | 7 |
| TotalSurfaceArea | 281.36 |
| Relative PSA | 0.26866 |
| PolarSurfaceArea | 108.65 |
| Druglikeness | -6.4262 |
| Mutagenic | none |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 7 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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