N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-4-nitrobenzamide
Formula:C12H8N3O3BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-4-nitrobenzamide is a drug-like molecule.
| MolName | N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-4-nitrobenzamide |
| MolecularFormula | C12H8N3O3BrS |
| Smiles | [O-][N+](c(cc1)ccc1C(N/N=C\c1cc(Br)cs1)=O)=O |
| InChI | InChI=1S/C12H8BrN3O3S/c13-9-5-11(20-7-9)6-14-15-12(17)8-1-3-10(4-2-8)16(18)19/h1-7H,(H,15,17) |
| InChIK | MWYWOVXQJNDKRV-UHFFFAOYSA-N |
| TotalMolweight | 354.184 |
| Molweight | 354.184 |
| MonoisotopicMass | 352.946973 |
| CLogP | 2.8718 |
| CLogS | -5.025 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 225.23 |
| Relative PSA | 0.38534 |
| PolarSurfaceArea | 115.52 |
| Druglikeness | -4.9624 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-4-nitrobenzamide | 2 - N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-4-nitrobenzamide
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