5-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate
Formula:C13H10N3O8S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
5-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate is not a drug-like molecule.
| MolName | 5-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate |
| MolecularFormula | C13H10N3O8S |
| Smiles | [O-][N+](c(cccc1)c1OCC(N/N=C\c(o1)ccc1S([O-])(=O)=O)=O)=O |
| InChI | InChI=1S/C13H11N3O8S/c17-12(8-23-11-4-2-1-3-10(11)16(18)19)15-14-7-9-5-6-13(24-9)25(20,21)22/h1-7H,8H2,(H,15,17)(H,20,21,22)/p-1 |
| InChIK | GTOMUHAYEIKOEK-UHFFFAOYSA-M |
| TotalMolweight | 368.301 |
| Molweight | 368.301 |
| MonoisotopicMass | 368.018862 |
| CLogP | -2.3359 |
| CLogS | -2.012 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 260.22 |
| Relative PSA | 0.51264 |
| PolarSurfaceArea | 175.23 |
| Druglikeness | -6.6636 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Symmetricatoms | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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