(E)-N-(4-bromophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
Formula:C13H9N2O3BrS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-N-(4-bromophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(4-bromophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide |
| MolecularFormula | C13H9N2O3BrS |
| Smiles | [O-][N+](c1ccc(/C=C/C(Nc(cc2)ccc2Br)=O)s1)=O |
| InChI | InChI=1S/C13H9BrN2O3S/c14-9-1-3-10(4-2-9)15-12(17)7-5-11-6-8-13(20-11)16(18)19/h1-8H,(H,15,17) |
| InChIK | WRAONOVDCVNINC-UHFFFAOYSA-N |
| TotalMolweight | 353.195 |
| Molweight | 353.195 |
| MonoisotopicMass | 351.951724 |
| CLogP | 2.9961 |
| CLogS | -4.952 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 226.97 |
| Relative PSA | 0.33167 |
| PolarSurfaceArea | 103.16 |
| Druglikeness | -5.7082 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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