4-[[2-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
Formula:C24H17N3O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[[2-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[[2-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid |
| MolecularFormula | C24H17N3O6S |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(N/N=C\c(cccc1)c1OCc(cc1)ccc1C(O)=O)=O)c2)=O |
| InChI | InChI=1S/C24H17N3O6S/c28-23(22-12-18-11-19(27(31)32)9-10-21(18)34-22)26-25-13-17-3-1-2-4-20(17)33-14-15-5-7-16(8-6-15)24(29)30/h1-13H,14H2,(H,26,28)(H,29,30) |
| InChIK | DVYXKYVWERIXFQ-UHFFFAOYSA-N |
| TotalMolweight | 475.48 |
| Molweight | 475.48 |
| MonoisotopicMass | 475.083807 |
| CLogP | 4.0344 |
| CLogS | -6.884 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 348.82 |
| Relative PSA | 0.35242 |
| PolarSurfaceArea | 162.05 |
| Druglikeness | 0.30597 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.61765 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 4-[[2-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid | 2 - 4-[[2-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
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