N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
Formula:C14H7N3O4Br2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide |
| MolecularFormula | C14H7N3O4Br2S |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(N/N=C\c(o1)cc(Br)c1Br)=O)c2)=O |
| InChI | InChI=1S/C14H7Br2N3O4S/c15-10-5-9(23-13(10)16)6-17-18-14(20)12-4-7-3-8(19(21)22)1-2-11(7)24-12/h1-6H,(H,18,20) |
| InChIK | WHCWVDFHZYAYJY-UHFFFAOYSA-N |
| TotalMolweight | 473.101 |
| Molweight | 473.101 |
| MonoisotopicMass | 470.852399 |
| CLogP | 3.9377 |
| CLogS | -6.643 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 268.15 |
| Relative PSA | 0.37628 |
| PolarSurfaceArea | 128.66 |
| Druglikeness | -4.8418 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; 1,2-dihalo-alkene; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 14 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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