[4-[(Z)-(oxamoylhydrazinylidene)methyl]phenyl] 3-nitrobenzoate
Formula:C16H12N4O6
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-(oxamoylhydrazinylidene)methyl]phenyl] 3-nitrobenzoate is a drug-like molecule.
| MolName | [4-[(Z)-(oxamoylhydrazinylidene)methyl]phenyl] 3-nitrobenzoate |
| MolecularFormula | C16H12N4O6 |
| Smiles | NC(C(N/N=C\c(cc1)ccc1OC(c1cccc([N+]([O-])=O)c1)=O)=O)=O |
| InChI | InChI=1S/C16H12N4O6/c17-14(21)15(22)19-18-9-10-4-6-13(7-5-10)26-16(23)11-2-1-3-12(8-11)20(24)25/h1-9H,(H2,17,21)(H,19,22) |
| InChIK | YCFIFPQYLBTYIP-UHFFFAOYSA-N |
| TotalMolweight | 356.293 |
| Molweight | 356.293 |
| MonoisotopicMass | 356.075686 |
| CLogP | 0.5926 |
| CLogS | -4.032 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 264.68 |
| Relative PSA | 0.44499 |
| PolarSurfaceArea | 156.67 |
| Druglikeness | -3.0811 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde; limit! oxal-diamide |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-[(Z)-(oxamoylhydrazinylidene)methyl]phenyl] 3-nitrobenzoate | 2 - [4-[(Z)-(oxamoylhydrazinylidene)methyl]phenyl] 3-nitrobenzoate
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