2-[(E)-4-bromobut-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one

Formula:C11H10NO3BrS Mutagenic:low Tumorigenic:high Reproductive Effective:high 2-[(E)-4-bromobut-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one is a drug-like molecule.

MolName	2-[(E)-4-bromobut-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one
MolecularFormula	C11H10NO3BrS
Smiles	O=C(c1c2cccc1)N(C/C=C/CBr)S2(=O)=O
InChI	InChI=1S/C11H10BrNO3S/c12-7-3-4-8-13-11(14)9-5-1-2-6-10(9)17(13,15)16/h1-6H,7-8H2
InChIK	UYUWGEJGMRWBQV-UHFFFAOYSA-N
TotalMolweight	316.174
Molweight	316.174
MonoisotopicMass	314.956475
CLogP	2.2068
CLogS	-2.276
H Acceptors	4
TotalSurfaceArea	189.04
Relative PSA	0.23894
PolarSurfaceArea	62.83
Druglikeness	-2.7352
Mutagenic	low
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Nasty Functions	prim. alkyl-bromide/iodide
Shape Index	0.58824
Fragments	1
Non HAtoms	17
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	3
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	3
Symmetricatoms	1
Amides	1
StereoCon

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1 - 2-[(E)-4-bromobut-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one | 2 - 2-[(E)-4-bromobut-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one

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