3-[(2Z)-2-[(5-bromothiophen-2-yl)methylidene]hydrazinyl]-3-oxopropanoate
Formula:C8H6N2O3BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(2Z)-2-[(5-bromothiophen-2-yl)methylidene]hydrazinyl]-3-oxopropanoate is a drug-like molecule.
| MolName | 3-[(2Z)-2-[(5-bromothiophen-2-yl)methylidene]hydrazinyl]-3-oxopropanoate |
| MolecularFormula | C8H6N2O3BrS |
| Smiles | [O-]C(CC(N/N=C\c(s1)ccc1Br)=O)=O |
| InChI | InChI=1S/C8H7BrN2O3S/c9-6-2-1-5(15-6)4-10-11-7(12)3-8(13)14/h1-2,4H,3H2,(H,11,12)(H,13,14)/p-1 |
| InChIK | UUUZYRWBJXWRRZ-UHFFFAOYSA-M |
| TotalMolweight | 290.117 |
| Molweight | 290.117 |
| MonoisotopicMass | 288.928249 |
| CLogP | -0.3436 |
| CLogS | -3.157 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 180.84 |
| Relative PSA | 0.46278 |
| PolarSurfaceArea | 109.83 |
| Druglikeness | -0.50505 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.73333 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[(2Z)-2-[(5-bromothiophen-2-yl)methylidene]hydrazinyl]-3-oxopropanoate | 2 - 3-[(2Z)-2-[(5-bromothiophen-2-yl)methylidene]hydrazinyl]-3-oxopropanoate
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