(E)-4-[2-(3-nitrobenzoyl)hydrazinyl]-4-oxobut-2-enoate
Formula:C11H8N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[2-(3-nitrobenzoyl)hydrazinyl]-4-oxobut-2-enoate is a drug-like molecule.
| MolName | (E)-4-[2-(3-nitrobenzoyl)hydrazinyl]-4-oxobut-2-enoate |
| MolecularFormula | C11H8N3O6 |
| Smiles | [O-]C(/C=C/C(NNC(c1cccc([N+]([O-])=O)c1)=O)=O)=O |
| InChI | InChI=1S/C11H9N3O6/c15-9(4-5-10(16)17)12-13-11(18)7-2-1-3-8(6-7)14(19)20/h1-6H,(H,12,15)(H,13,18)(H,16,17)/p-1 |
| InChIK | ARTIKKXLRLEVCJ-UHFFFAOYSA-M |
| TotalMolweight | 278.2 |
| Molweight | 278.2 |
| MonoisotopicMass | 278.041312 |
| CLogP | -3.4435 |
| CLogS | -2.387 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 207.13 |
| Relative PSA | 0.51533 |
| PolarSurfaceArea | 144.15 |
| Druglikeness | -4.2755 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - (E)-4-[2-(3-nitrobenzoyl)hydrazinyl]-4-oxobut-2-enoate | 2 - (E)-4-[2-(3-nitrobenzoyl)hydrazinyl]-4-oxobut-2-enoate
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