[(E)-[amino(pyridin-2-yl)methylidene]amino] 4-(1,3-dioxoisoindol-2-yl)butanoate
Formula:C18H16N4O4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino(pyridin-2-yl)methylidene]amino] 4-(1,3-dioxoisoindol-2-yl)butanoate is a drug-like molecule.
| MolName | [(E)-[amino(pyridin-2-yl)methylidene]amino] 4-(1,3-dioxoisoindol-2-yl)butanoate |
| MolecularFormula | C18H16N4O4 |
| Smiles | N/C(/c1ncccc1)=N/OC(CCCN(C(c1c2cccc1)=O)C2=O)=O |
| InChI | InChI=1S/C18H16N4O4/c19-16(14-8-3-4-10-20-14)21-26-15(23)9-5-11-22-17(24)12-6-1-2-7-13(12)18(22)25/h1-4,6-8,10H,5,9,11H2,(H2,19,21) |
| InChIK | PSKDICVCTZVPDP-UHFFFAOYSA-N |
| TotalMolweight | 352.349 |
| Molweight | 352.349 |
| MonoisotopicMass | 352.117156 |
| CLogP | 2.0129 |
| CLogS | -3.076 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 264.6 |
| Relative PSA | 0.34172 |
| PolarSurfaceArea | 114.95 |
| Druglikeness | -2.2967 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [(E)-[amino(pyridin-2-yl)methylidene]amino] 4-(1,3-dioxoisoindol-2-yl)butanoate | 2 - [(E)-[amino(pyridin-2-yl)methylidene]amino] 4-(1,3-dioxoisoindol-2-yl)butanoate
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