N-[(Z)-(2-bromo-1-benzothiophen-3-yl)methylideneamino]-3,5-dinitrobenzamide
Formula:C16H9N4O5BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(2-bromo-1-benzothiophen-3-yl)methylideneamino]-3,5-dinitrobenzamide is a drug-like molecule.
| MolName | N-[(Z)-(2-bromo-1-benzothiophen-3-yl)methylideneamino]-3,5-dinitrobenzamide |
| MolecularFormula | C16H9N4O5BrS |
| Smiles | [O-][N+](c1cc(C(N/N=C\c(c(cccc2)c2s2)c2Br)=O)cc([N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C16H9BrN4O5S/c17-15-13(12-3-1-2-4-14(12)27-15)8-18-19-16(22)9-5-10(20(23)24)7-11(6-9)21(25)26/h1-8H,(H,19,22) |
| InChIK | DKZBCBHRMBVSGI-UHFFFAOYSA-N |
| TotalMolweight | 449.24 |
| Molweight | 449.24 |
| MonoisotopicMass | 447.947702 |
| CLogP | 3.1273 |
| CLogS | -6.731 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 283.5 |
| Relative PSA | 0.41344 |
| PolarSurfaceArea | 161.34 |
| Druglikeness | -3.5245 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| AcidicOxygens | 2 |
| StereoCon |
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