N-[2-[(2Z)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
Formula:C16H14N4O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[2-[(2Z)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is a drug-like molecule.
| MolName | N-[2-[(2Z)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide |
| MolecularFormula | C16H14N4O6S |
| Smiles | [O-][N+](c1ccc(/C=N\NC(CNC(c(cc2)cc3c2OCCO3)=O)=O)s1)=O |
| InChI | InChI=1S/C16H14N4O6S/c21-14(19-18-8-11-2-4-15(27-11)20(23)24)9-17-16(22)10-1-3-12-13(7-10)26-6-5-25-12/h1-4,7-8H,5-6,9H2,(H,17,22)(H,19,21) |
| InChIK | XVYBWZGUVHFJMF-UHFFFAOYSA-N |
| TotalMolweight | 390.375 |
| Molweight | 390.375 |
| MonoisotopicMass | 390.063406 |
| CLogP | 1.3987 |
| CLogS | -4.29 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 283.59 |
| Relative PSA | 0.46296 |
| PolarSurfaceArea | 163.08 |
| Druglikeness | -5.6677 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[2-[(2Z)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide | 2 - N-[2-[(2Z)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
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