[4-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
Formula:C24H16N3O6ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is not a drug-like molecule.
| MolName | [4-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate |
| MolecularFormula | C24H16N3O6ClS |
| Smiles | [O-][N+](c(cccc1)c1OCC(N/N=C\c(cc1)ccc1OC(c(sc1c2cccc1)c2Cl)=O)=O)=O |
| InChI | InChI=1S/C24H16ClN3O6S/c25-22-17-5-1-4-8-20(17)35-23(22)24(30)34-16-11-9-15(10-12-16)13-26-27-21(29)14-33-19-7-3-2-6-18(19)28(31)32/h1-13H,14H2,(H,27,29) |
| InChIK | RXQVSUQFZFUEOX-UHFFFAOYSA-N |
| TotalMolweight | 509.925 |
| Molweight | 509.925 |
| MonoisotopicMass | 509.044834 |
| CLogP | 4.8126 |
| CLogS | -7.516 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 367.89 |
| Relative PSA | 0.32572 |
| PolarSurfaceArea | 151.05 |
| Druglikeness | 0.38078 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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