(E)-4-[2-(4-nitrophenyl)hydrazinyl]-4-oxobut-2-enoic acid
Formula:C10H9N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[2-(4-nitrophenyl)hydrazinyl]-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-[2-(4-nitrophenyl)hydrazinyl]-4-oxobut-2-enoic acid |
| MolecularFormula | C10H9N3O5 |
| Smiles | [O-][N+](c(cc1)ccc1NNC(/C=C/C(O)=O)=O)=O |
| InChI | InChI=1S/C10H9N3O5/c14-9(5-6-10(15)16)12-11-7-1-3-8(4-2-7)13(17)18/h1-6,11H,(H,12,14)(H,15,16) |
| InChIK | WWEXRVIEQKEYJM-UHFFFAOYSA-N |
| TotalMolweight | 251.197 |
| Molweight | 251.197 |
| MonoisotopicMass | 251.054222 |
| CLogP | 0.2718 |
| CLogS | -1.815 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 188.2 |
| Relative PSA | 0.4916 |
| PolarSurfaceArea | 124.25 |
| Druglikeness | -3.0696 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.72222 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - (E)-4-[2-(4-nitrophenyl)hydrazinyl]-4-oxobut-2-enoic acid | 2 - (E)-4-[2-(4-nitrophenyl)hydrazinyl]-4-oxobut-2-enoic acid
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