[(E)-(3-oxo-1-benzothiophen-2-ylidene)amino] 3-bromobenzoate
Formula:C15H8NO3BrS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-(3-oxo-1-benzothiophen-2-ylidene)amino] 3-bromobenzoate is a drug-like molecule.
| MolName | [(E)-(3-oxo-1-benzothiophen-2-ylidene)amino] 3-bromobenzoate |
| MolecularFormula | C15H8NO3BrS |
| Smiles | O=C(c1cccc(Br)c1)O/N=C1/Sc(cccc2)c2C1=O |
| InChI | InChI=1S/C15H8BrNO3S/c16-10-5-3-4-9(8-10)15(19)20-17-14-13(18)11-6-1-2-7-12(11)21-14/h1-8H |
| InChIK | KXXUCHYIDDSDKL-UHFFFAOYSA-N |
| TotalMolweight | 362.203 |
| Molweight | 362.203 |
| MonoisotopicMass | 360.940825 |
| CLogP | 3.3478 |
| CLogS | -4.741 |
| H Acceptors | 4 |
| TotalSurfaceArea | 224.11 |
| Relative PSA | 0.29039 |
| PolarSurfaceArea | 81.03 |
| Druglikeness | -2.4249 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| StereoCon |
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1 - [(E)-(3-oxo-1-benzothiophen-2-ylidene)amino] 3-bromobenzoate | 2 - [(E)-(3-oxo-1-benzothiophen-2-ylidene)amino] 3-bromobenzoate
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