4-bromo-N-[(Z)-1-(furan-2-yl)-3-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
Formula:C21H15N4O5Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-bromo-N-[(Z)-1-(furan-2-yl)-3-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is a drug-like molecule.
| MolName | 4-bromo-N-[(Z)-1-(furan-2-yl)-3-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide |
| MolecularFormula | C21H15N4O5Br |
| Smiles | [O-][N+](c1ccc(/C=N\NC(/C(/NC(c(cc2)ccc2Br)=O)=C/c2ccco2)=O)cc1)=O |
| InChI | InChI=1S/C21H15BrN4O5/c22-16-7-5-15(6-8-16)20(27)24-19(12-18-2-1-11-31-18)21(28)25-23-13-14-3-9-17(10-4-14)26(29)30/h1-13H,(H,24,27)(H,25,28) |
| InChIK | TYGRRWBFUXRXCI-UHFFFAOYSA-N |
| TotalMolweight | 483.277 |
| Molweight | 483.277 |
| MonoisotopicMass | 482.022582 |
| CLogP | 3.8106 |
| CLogS | -6.442 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 332.66 |
| Relative PSA | 0.31576 |
| PolarSurfaceArea | 129.52 |
| Druglikeness | -0.83568 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58065 |
| 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 | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-bromo-N-[(Z)-1-(furan-2-yl)-3-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide | 2 - 4-bromo-N-[(Z)-1-(furan-2-yl)-3-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
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