N-(2-nitrophenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide
Formula:C16H10N2O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-(2-nitrophenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide is a drug-like molecule.
| MolName | N-(2-nitrophenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide |
| MolecularFormula | C16H10N2O4S |
| Smiles | [O-][N+](c(cccc1)c1N(/C=C1\Sc(cccc2)c2C1=O)C=O)=O |
| InChI | InChI=1S/C16H10N2O4S/c19-10-17(12-6-2-3-7-13(12)18(21)22)9-15-16(20)11-5-1-4-8-14(11)23-15/h1-10H |
| InChIK | ZSUPOWBYLZVJHT-UHFFFAOYSA-N |
| TotalMolweight | 326.331 |
| Molweight | 326.331 |
| MonoisotopicMass | 326.036128 |
| CLogP | 1.2541 |
| CLogS | -5.589 |
| H Acceptors | 6 |
| TotalSurfaceArea | 232.98 |
| Relative PSA | 0.33282 |
| PolarSurfaceArea | 108.5 |
| Druglikeness | -2.1995 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.47826 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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