[4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
Formula:C23H13N3O5Cl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate is not a drug-like molecule.
| MolName | [4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate |
| MolecularFormula | C23H13N3O5Cl2S |
| Smiles | [O-][N+](c1cccc(C(N/N=C\c(cc2)ccc2OC(c(sc2c3ccc(Cl)c2)c3Cl)=O)=O)c1)=O |
| InChI | InChI=1S/C23H13Cl2N3O5S/c24-15-6-9-18-19(11-15)34-21(20(18)25)23(30)33-17-7-4-13(5-8-17)12-26-27-22(29)14-2-1-3-16(10-14)28(31)32/h1-12H,(H,27,29) |
| InChIK | ZPDSPGJVVWYCLK-UHFFFAOYSA-N |
| TotalMolweight | 514.344 |
| Molweight | 514.344 |
| MonoisotopicMass | 512.995296 |
| CLogP | 5.8437 |
| CLogS | -8.472 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 359.55 |
| Relative PSA | 0.30547 |
| PolarSurfaceArea | 141.82 |
| Druglikeness | 0.35115 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.61765 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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