(3E)-5-bromo-3-[2-(3-nitrophenyl)-2-oxoethylidene]-1H-indol-2-one
Formula:C16H9N2O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3E)-5-bromo-3-[2-(3-nitrophenyl)-2-oxoethylidene]-1H-indol-2-one is a drug-like molecule.
| MolName | (3E)-5-bromo-3-[2-(3-nitrophenyl)-2-oxoethylidene]-1H-indol-2-one |
| MolecularFormula | C16H9N2O4Br |
| Smiles | [O-][N+](c1cccc(C(/C=C(\c(cc(cc2)Br)c2N2)/C2=O)=O)c1)=O |
| InChI | InChI=1S/C16H9BrN2O4/c17-10-4-5-14-12(7-10)13(16(21)18-14)8-15(20)9-2-1-3-11(6-9)19(22)23/h1-8H,(H,18,21) |
| InChIK | KZLIVJYEGVRXJO-UHFFFAOYSA-N |
| TotalMolweight | 373.161 |
| Molweight | 373.161 |
| MonoisotopicMass | 371.974569 |
| CLogP | 1.5065 |
| CLogS | -4.751 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 233.49 |
| Relative PSA | 0.29106 |
| PolarSurfaceArea | 91.99 |
| Druglikeness | -3.612 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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