2-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid
Formula:C19H13N3O9
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
2-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid is not a drug-like molecule.
| MolName | 2-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid |
| MolecularFormula | C19H13N3O9 |
| Smiles | [O-][N+](c(cc1)ccc1/C(/O)=C(/C(c(cccc1)c1[N+]([O-])=O)N(CC(O)=O)C1=O)\C1=O)=O |
| InChI | InChI=1S/C19H13N3O9/c23-14(24)9-20-16(12-3-1-2-4-13(12)22(30)31)15(18(26)19(20)27)17(25)10-5-7-11(8-6-10)21(28)29/h1-8,16,25H,9H2,(H,23,24)/t16-/m1/s1 |
| InChIK | GERHWCJSZRVCRO-MRXNPFEDSA-N |
| TotalMolweight | 427.324 |
| Molweight | 427.324 |
| MonoisotopicMass | 427.065182 |
| CLogP | -0.7741 |
| CLogS | -2.843 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 292.29 |
| Relative PSA | 0.44377 |
| PolarSurfaceArea | 186.55 |
| Druglikeness | -10.33 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.41935 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 3 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 2-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid | 2 - 2-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid
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