[(E)-(5-nitrofuran-2-yl)methylideneamino] 3-nitrobenzoate
Formula:C12H7N3O7
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-(5-nitrofuran-2-yl)methylideneamino] 3-nitrobenzoate is a drug-like molecule.
| MolName | [(E)-(5-nitrofuran-2-yl)methylideneamino] 3-nitrobenzoate |
| MolecularFormula | C12H7N3O7 |
| Smiles | [O-][N+](c1ccc(/C=N/OC(c2cccc([N+]([O-])=O)c2)=O)o1)=O |
| InChI | InChI=1S/C12H7N3O7/c16-12(8-2-1-3-9(6-8)14(17)18)22-13-7-10-4-5-11(21-10)15(19)20/h1-7H |
| InChIK | LREMQVCMABYRLU-UHFFFAOYSA-N |
| TotalMolweight | 305.202 |
| Molweight | 305.202 |
| MonoisotopicMass | 305.028402 |
| CLogP | 1.615 |
| CLogS | -4.898 |
| H Acceptors | 10 |
| TotalSurfaceArea | 222.56 |
| Relative PSA | 0.492 |
| PolarSurfaceArea | 143.44 |
| Druglikeness | -4.6589 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - [(E)-(5-nitrofuran-2-yl)methylideneamino] 3-nitrobenzoate | 2 - [(E)-(5-nitrofuran-2-yl)methylideneamino] 3-nitrobenzoate
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