[(E)-[amino-(3-nitrophenyl)methylidene]amino] 4-(1,3-dioxoisoindol-2-yl)butanoate
Formula:C19H16N4O6
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-(3-nitrophenyl)methylidene]amino] 4-(1,3-dioxoisoindol-2-yl)butanoate is a drug-like molecule.
| MolName | [(E)-[amino-(3-nitrophenyl)methylidene]amino] 4-(1,3-dioxoisoindol-2-yl)butanoate |
| MolecularFormula | C19H16N4O6 |
| Smiles | N/C(/c1cccc([N+]([O-])=O)c1)=N/OC(CCCN(C(c1c2cccc1)=O)C2=O)=O |
| InChI | InChI=1S/C19H16N4O6/c20-17(12-5-3-6-13(11-12)23(27)28)21-29-16(24)9-4-10-22-18(25)14-7-1-2-8-15(14)19(22)26/h1-3,5-8,11H,4,9-10H2,(H2,20,21) |
| InChIK | GBGRUZUPHSAXEU-UHFFFAOYSA-N |
| TotalMolweight | 396.358 |
| Molweight | 396.358 |
| MonoisotopicMass | 396.106986 |
| CLogP | 2.0382 |
| CLogS | -4.307 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 289.51 |
| Relative PSA | 0.3795 |
| PolarSurfaceArea | 147.88 |
| Druglikeness | -7.3082 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] 4-(1,3-dioxoisoindol-2-yl)butanoate | 2 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] 4-(1,3-dioxoisoindol-2-yl)butanoate
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