(2S)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-oxobutanenitrile

Formula:C11H7N2OClS Mutagenic:low Tumorigenic:high Reproductive Effective:high (2S)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-oxobutanenitrile is a drug-like molecule.

MolName	(2S)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-oxobutanenitrile
MolecularFormula	C11H7N2OClS
Smiles	N#C[C@@H](C(CCl)=O)c1nc(cccc2)c2s1
InChI	InChI=1S/C11H7ClN2OS/c12-5-9(15)7(6-13)11-14-8-3-1-2-4-10(8)16-11/h1-4,7H,5H2/t7-/m0/s1
InChIK	IMHFEMYVEUVYET-ZETCQYMHSA-N
TotalMolweight	250.709
Molweight	250.709
MonoisotopicMass	249.99676
CLogP	1.7301
CLogS	-3.222
H Acceptors	3
TotalSurfaceArea	183.7
Relative PSA	0.31535
PolarSurfaceArea	81.99
Druglikeness	-2.2688
Mutagenic	low
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.5625
Fragments	1
Non HAtoms	16
NonCHAtoms	5
Electronegative Atoms	5
StereoCenters	1
Rotatable Bond	3
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	9
Sp3Atoms	2
Aromatic Nitrogens	1
StereoCon	this enantiomer

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