2-[4-bromo-2-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
Formula:C18H12N3O6BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[4-bromo-2-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[4-bromo-2-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid |
| MolecularFormula | C18H12N3O6BrS |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(N/N=C\c(cc(cc1)Br)c1OCC(O)=O)=O)c2)=O |
| InChI | InChI=1S/C18H12BrN3O6S/c19-12-1-3-14(28-9-17(23)24)11(5-12)8-20-21-18(25)16-7-10-6-13(22(26)27)2-4-15(10)29-16/h1-8H,9H2,(H,21,25)(H,23,24) |
| InChIK | XBJGXDXJOSLIGX-UHFFFAOYSA-N |
| TotalMolweight | 478.278 |
| Molweight | 478.278 |
| MonoisotopicMass | 476.963018 |
| CLogP | 2.9864 |
| CLogS | -6.157 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 307.69 |
| Relative PSA | 0.39953 |
| PolarSurfaceArea | 162.05 |
| Druglikeness | -1.1381 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 4 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[4-bromo-2-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid | 2 - 2-[4-bromo-2-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
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