2-[(Z)-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]-4-nitrophenolate
Formula:C21H15N4O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]-4-nitrophenolate is a drug-like molecule.
| MolName | 2-[(Z)-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]-4-nitrophenolate |
| MolecularFormula | C21H15N4O5S |
| Smiles | [O-]c(cc1)c(/C=N\NC(/C(/NC(c2ccccc2)=O)=C\c2cccs2)=O)cc1[N+]([O-])=O |
| InChI | InChI=1S/C21H16N4O5S/c26-19-9-8-16(25(29)30)11-15(19)13-22-24-21(28)18(12-17-7-4-10-31-17)23-20(27)14-5-2-1-3-6-14/h1-13,26H,(H,23,27)(H,24,28)/p-1 |
| InChIK | ZYMGFQRMJLJGKJ-UHFFFAOYSA-M |
| TotalMolweight | 435.439 |
| Molweight | 435.439 |
| MonoisotopicMass | 435.076316 |
| CLogP | 1.8396 |
| CLogS | -5.64 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 327.81 |
| Relative PSA | 0.38306 |
| PolarSurfaceArea | 167.68 |
| Druglikeness | 2.5246 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]-4-nitrophenolate | 2 - 2-[(Z)-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]-4-nitrophenolate
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