N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-4-bromoaniline
Formula:C14H11N2O4BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-4-bromoaniline is a drug-like molecule.
| MolName | N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-4-bromoaniline |
| MolecularFormula | C14H11N2O4BrS |
| Smiles | [O-][N+](/C(/S(c1ccccc1)(=O)=O)=C\Nc(cc1)ccc1Br)=O |
| InChI | InChI=1S/C14H11BrN2O4S/c15-11-6-8-12(9-7-11)16-10-14(17(18)19)22(20,21)13-4-2-1-3-5-13/h1-10,16H |
| InChIK | SJSZFPNFNIJSIL-UHFFFAOYSA-N |
| TotalMolweight | 383.221 |
| Molweight | 383.221 |
| MonoisotopicMass | 381.962289 |
| CLogP | 1.6713 |
| CLogS | -5.043 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 240.07 |
| Relative PSA | 0.2935 |
| PolarSurfaceArea | 100.37 |
| Druglikeness | -15.859 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-4-bromoaniline | 2 - N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-4-bromoaniline
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