[4-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate
Formula:C20H14N4O9
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate is not a drug-like molecule.
| MolName | [4-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate |
| MolecularFormula | C20H14N4O9 |
| Smiles | [O-][N+](c1ccc(C(Oc2ccc(/C=N\NC(COc(cccc3)c3[N+]([O-])=O)=O)cc2)=O)o1)=O |
| InChI | InChI=1S/C20H14N4O9/c25-18(12-31-16-4-2-1-3-15(16)23(27)28)22-21-11-13-5-7-14(8-6-13)32-20(26)17-9-10-19(33-17)24(29)30/h1-11H,12H2,(H,22,25) |
| InChIK | DZXSWYSPKNTVCG-UHFFFAOYSA-N |
| TotalMolweight | 454.35 |
| Molweight | 454.35 |
| MonoisotopicMass | 454.076081 |
| CLogP | 1.9039 |
| CLogS | -6.098 |
| H Acceptors | 13 |
| H Donors | 1 |
| TotalSurfaceArea | 335.29 |
| Relative PSA | 0.42948 |
| PolarSurfaceArea | 181.77 |
| Druglikeness | 1.0855 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 10 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - [4-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate | 2 - [4-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate
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