(E)-4-(2,4-dinitroanilino)-4-oxobut-2-enoic acid
Formula:C10H7N3O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-(2,4-dinitroanilino)-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-(2,4-dinitroanilino)-4-oxobut-2-enoic acid |
| MolecularFormula | C10H7N3O7 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1NC(/C=C/C(O)=O)=O)=O |
| InChI | InChI=1S/C10H7N3O7/c14-9(3-4-10(15)16)11-7-2-1-6(12(17)18)5-8(7)13(19)20/h1-5H,(H,11,14)(H,15,16) |
| InChIK | BMZDUNJSKOXSII-UHFFFAOYSA-N |
| TotalMolweight | 281.18 |
| Molweight | 281.18 |
| MonoisotopicMass | 281.028402 |
| CLogP | -1.0996 |
| CLogS | -2.665 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 200.41 |
| Relative PSA | 0.55626 |
| PolarSurfaceArea | 158.04 |
| Druglikeness | -3.9238 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Amides | 1 |
| AcidicOxygens | 3 |
| StereoCon |
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1 - (E)-4-(2,4-dinitroanilino)-4-oxobut-2-enoic acid | 2 - (E)-4-(2,4-dinitroanilino)-4-oxobut-2-enoic acid
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