(E)-4-[(6-bromo-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoic acid

Formula:C11H7N2O3BrS Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-4-[(6-bromo-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoic acid is a drug-like molecule.

MolName	(E)-4-[(6-bromo-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoic acid
MolecularFormula	C11H7N2O3BrS
Smiles	OC(/C=C/C(Nc1nc(ccc(Br)c2)c2s1)=O)=O
InChI	InChI=1S/C11H7BrN2O3S/c12-6-1-2-7-8(5-6)18-11(13-7)14-9(15)3-4-10(16)17/h1-5H,(H,16,17)(H,13,14,15)
InChIK	IBTCPRCJJZYNGL-UHFFFAOYSA-N
TotalMolweight	327.158
Molweight	327.158
MonoisotopicMass	325.936074
CLogP	2.2712
CLogS	-3.546
H Acceptors	5
H Donors	2
TotalSurfaceArea	201
Relative PSA	0.40781
PolarSurfaceArea	107.53
Druglikeness	-0.14956
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.66667
Fragments	1
Non HAtoms	18
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	3
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	9
Sp3Atoms	1
Amides	1
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon

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