[(E)-[amino-(4-bromophenyl)methylidene]amino] 4-(2,5-dioxopyrrolidin-1-yl)butanoate
Formula:C15H16N3O4Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-(4-bromophenyl)methylidene]amino] 4-(2,5-dioxopyrrolidin-1-yl)butanoate is a drug-like molecule.
| MolName | [(E)-[amino-(4-bromophenyl)methylidene]amino] 4-(2,5-dioxopyrrolidin-1-yl)butanoate |
| MolecularFormula | C15H16N3O4Br |
| Smiles | N/C(/c(cc1)ccc1Br)=N/OC(CCCN(C(CC1)=O)C1=O)=O |
| InChI | InChI=1S/C15H16BrN3O4/c16-11-5-3-10(4-6-11)15(17)18-23-14(22)2-1-9-19-12(20)7-8-13(19)21/h3-6H,1-2,7-9H2,(H2,17,18) |
| InChIK | JKWMUAFDTNOODK-UHFFFAOYSA-N |
| TotalMolweight | 382.213 |
| Molweight | 382.213 |
| MonoisotopicMass | 381.032418 |
| CLogP | 2.2144 |
| CLogS | -3.513 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 252.23 |
| Relative PSA | 0.31499 |
| PolarSurfaceArea | 102.06 |
| Druglikeness | -7.9337 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 5 |
| Amides | 1 |
| StereoCon |
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1 - [(E)-[amino-(4-bromophenyl)methylidene]amino] 4-(2,5-dioxopyrrolidin-1-yl)butanoate | 2 - [(E)-[amino-(4-bromophenyl)methylidene]amino] 4-(2,5-dioxopyrrolidin-1-yl)butanoate
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