tert-butyl 2-[[(2Z)-2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate

Formula:C21H19O5Br Mutagenic:none Tumorigenic:none Reproductive Effective:none tert-butyl 2-[[(2Z)-2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate is a drug-like molecule.

MolName	tert-butyl 2-[[(2Z)-2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
MolecularFormula	C21H19O5Br
Smiles	CC(C)(C)OC(COc(cc1)cc(O/C2=C\c(cccc3)c3Br)c1C2=O)=O
InChI	InChI=1S/C21H19BrO5/c1-21(2,3)27-19(23)12-25-14-8-9-15-17(11-14)26-18(20(15)24)10-13-6-4-5-7-16(13)22/h4-11H,12H2,1-3H3
InChIK	YBWHNVDTXXBYME-UHFFFAOYSA-N
TotalMolweight	431.281
Molweight	431.281
MonoisotopicMass	430.041586
CLogP	4.6779
CLogS	-5.684
H Acceptors	5
TotalSurfaceArea	289.31
Relative PSA	0.19384
PolarSurfaceArea	61.83
Druglikeness	-25.947
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.59259
Fragments	1
Non HAtoms	27
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	6
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	8
Symmetricatoms	2
StereoCon

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