[(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-(1,3-dioxoisoindol-2-yl)acetate
Formula:C17H12N4O6
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-(1,3-dioxoisoindol-2-yl)acetate is a drug-like molecule.
| MolName | [(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-(1,3-dioxoisoindol-2-yl)acetate |
| MolecularFormula | C17H12N4O6 |
| Smiles | N/C(/c(cc1)ccc1[N+]([O-])=O)=N/OC(CN(C(c1c2cccc1)=O)C2=O)=O |
| InChI | InChI=1S/C17H12N4O6/c18-15(10-5-7-11(8-6-10)21(25)26)19-27-14(22)9-20-16(23)12-3-1-2-4-13(12)17(20)24/h1-8H,9H2,(H2,18,19) |
| InChIK | WNSSPPKPTFCMNH-UHFFFAOYSA-N |
| TotalMolweight | 368.304 |
| Molweight | 368.304 |
| MonoisotopicMass | 368.075686 |
| CLogP | 1.1294 |
| CLogS | -3.767 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 261.99 |
| Relative PSA | 0.41937 |
| PolarSurfaceArea | 147.88 |
| Druglikeness | -5.8287 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 7 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-(1,3-dioxoisoindol-2-yl)acetate | 2 - [(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-(1,3-dioxoisoindol-2-yl)acetate
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