5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate
Formula:C12H8N2O5BrS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate is a drug-like molecule.
| MolName | 5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate |
| MolecularFormula | C12H8N2O5BrS |
| Smiles | [O-]S(c1ccc(/C=N\NC(c(cc2)ccc2Br)=O)o1)(=O)=O |
| InChI | InChI=1S/C12H9BrN2O5S/c13-9-3-1-8(2-4-9)12(16)15-14-7-10-5-6-11(20-10)21(17,18)19/h1-7H,(H,15,16)(H,17,18,19)/p-1 |
| InChIK | AMLZNBVCQXCGAI-UHFFFAOYSA-M |
| TotalMolweight | 372.175 |
| Molweight | 372.175 |
| MonoisotopicMass | 370.933729 |
| CLogP | -0.264 |
| CLogS | -2.606 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 231.42 |
| Relative PSA | 0.40178 |
| PolarSurfaceArea | 120.18 |
| Druglikeness | -3.1223 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate | 2 - 5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate
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