N-[(Z)-3-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
Formula:C21H16N4O5
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-3-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is a drug-like molecule.
| MolName | N-[(Z)-3-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide |
| MolecularFormula | C21H16N4O5 |
| Smiles | [O-][N+](c1ccc(/C=C(/C(N/N=C\c2ccco2)=O)\NC(c2ccccc2)=O)cc1)=O |
| InChI | InChI=1S/C21H16N4O5/c26-20(16-5-2-1-3-6-16)23-19(13-15-8-10-17(11-9-15)25(28)29)21(27)24-22-14-18-7-4-12-30-18/h1-14H,(H,23,26)(H,24,27) |
| InChIK | GXYGOIRREMRFNM-UHFFFAOYSA-N |
| TotalMolweight | 404.381 |
| Molweight | 404.381 |
| MonoisotopicMass | 404.112071 |
| CLogP | 3.0854 |
| CLogS | -5.608 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 314.03 |
| Relative PSA | 0.33449 |
| PolarSurfaceArea | 129.52 |
| Druglikeness | 0.95432 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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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