4-[(Z)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-2-nitrophenolate
Formula:C20H12N3O5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[(Z)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-2-nitrophenolate is a drug-like molecule.
| MolName | 4-[(Z)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-2-nitrophenolate |
| MolecularFormula | C20H12N3O5 |
| Smiles | [O-]c(ccc(/C=N\NC(c1cc(c2ccccc2cc2)c2o1)=O)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C20H13N3O5/c24-17-7-5-12(9-16(17)23(26)27)11-21-22-20(25)19-10-15-14-4-2-1-3-13(14)6-8-18(15)28-19/h1-11,24H,(H,22,25)/p-1 |
| InChIK | GPTPIFPDFXEFAN-UHFFFAOYSA-M |
| TotalMolweight | 374.331 |
| Molweight | 374.331 |
| MonoisotopicMass | 374.077697 |
| CLogP | 2.0563 |
| CLogS | -6.674 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 277.08 |
| Relative PSA | 0.34221 |
| PolarSurfaceArea | 123.48 |
| Druglikeness | -0.38611 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(Z)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-2-nitrophenolate | 2 - 4-[(Z)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-2-nitrophenolate
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