2-[4-bromo-2-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid
Formula:C17H11O4BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[4-bromo-2-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[4-bromo-2-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid |
| MolecularFormula | C17H11O4BrS |
| Smiles | OC(COc(cc1)c(/C=C2\Sc(cccc3)c3C2=O)cc1Br)=O |
| InChI | InChI=1S/C17H11BrO4S/c18-11-5-6-13(22-9-16(19)20)10(7-11)8-15-17(21)12-3-1-2-4-14(12)23-15/h1-8H,9H2,(H,19,20) |
| InChIK | LSOHMUFPOTXAJF-UHFFFAOYSA-N |
| TotalMolweight | 391.24 |
| Molweight | 391.24 |
| MonoisotopicMass | 389.956141 |
| CLogP | 2.8549 |
| CLogS | -5.383 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 245.96 |
| Relative PSA | 0.27106 |
| PolarSurfaceArea | 88.9 |
| Druglikeness | -0.14702 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[4-bromo-2-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid | 2 - 2-[4-bromo-2-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid
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