4-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]benzoate
Formula:C17H10N2O4Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]benzoate is a drug-like molecule.
| MolName | 4-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]benzoate |
| MolecularFormula | C17H10N2O4Br |
| Smiles | [O-]C(c1ccc(/C=N\NC(c2cc(cc(cc3)Br)c3o2)=O)cc1)=O |
| InChI | InChI=1S/C17H11BrN2O4/c18-13-5-6-14-12(7-13)8-15(24-14)16(21)20-19-9-10-1-3-11(4-2-10)17(22)23/h1-9H,(H,20,21)(H,22,23)/p-1 |
| InChIK | NCRRPAXXHZHLQJ-UHFFFAOYSA-M |
| TotalMolweight | 386.18 |
| Molweight | 386.18 |
| MonoisotopicMass | 384.982394 |
| CLogP | 1.8415 |
| CLogS | -5.751 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 255.19 |
| Relative PSA | 0.30346 |
| PolarSurfaceArea | 94.73 |
| Druglikeness | 2.9718 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]benzoate | 2 - 4-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]benzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off