[4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
Formula:C23H14N3O5ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is not a drug-like molecule.
| MolName | [4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate |
| MolecularFormula | C23H14N3O5ClS |
| Smiles | [O-][N+](c1cccc(C(N/N=C\c(cc2)ccc2OC(c(sc2c3cccc2)c3Cl)=O)=O)c1)=O |
| InChI | InChI=1S/C23H14ClN3O5S/c24-20-18-6-1-2-7-19(18)33-21(20)23(29)32-17-10-8-14(9-11-17)13-25-26-22(28)15-4-3-5-16(12-15)27(30)31/h1-13H,(H,26,28) |
| InChIK | IGEMTDINERCXKN-UHFFFAOYSA-N |
| TotalMolweight | 479.899 |
| Molweight | 479.899 |
| MonoisotopicMass | 479.034269 |
| CLogP | 5.2377 |
| CLogS | -7.736 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 344.13 |
| Relative PSA | 0.31915 |
| 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 | 0.60606 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| 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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1 - [4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate | 2 - [4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
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