N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
Formula:C16H9N4O5ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide |
| MolecularFormula | C16H9N4O5ClS |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(N/N=C\c(cc1)cc([N+]([O-])=O)c1Cl)=O)c2)=O |
| InChI | InChI=1S/C16H9ClN4O5S/c17-12-3-1-9(5-13(12)21(25)26)8-18-19-16(22)15-7-10-6-11(20(23)24)2-4-14(10)27-15/h1-8H,(H,19,22) |
| InChIK | CJBUAKJYFFSRDV-UHFFFAOYSA-N |
| TotalMolweight | 404.789 |
| Molweight | 404.789 |
| MonoisotopicMass | 403.998218 |
| CLogP | 2.8856 |
| CLogS | -6.726 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 280.29 |
| Relative PSA | 0.41817 |
| PolarSurfaceArea | 161.34 |
| Druglikeness | 0.66357 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59259 |
| 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 |
| AcidicOxygens | 2 |
| StereoCon |
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