(E)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(furan-2-yl)prop-2-en-1-one

Formula:C16H13O4Br Mutagenic:high Tumorigenic:none Reproductive Effective:none (E)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(furan-2-yl)prop-2-en-1-one is a drug-like molecule.

MolName	(E)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(furan-2-yl)prop-2-en-1-one
MolecularFormula	C16H13O4Br
Smiles	O=C(/C=C/c1ccco1)c(cc1OCCCOc1c1)c1Br
InChI	InChI=1S/C16H13BrO4/c17-13-10-16-15(20-7-2-8-21-16)9-12(13)14(18)5-4-11-3-1-6-19-11/h1,3-6,9-10H,2,7-8H2
InChIK	GSPUYKYTTLHHNC-UHFFFAOYSA-N
TotalMolweight	349.179
Molweight	349.179
MonoisotopicMass	347.999721
CLogP	3.5385
CLogS	-4.808
H Acceptors	4
TotalSurfaceArea	233.37
Relative PSA	0.20204
PolarSurfaceArea	48.67
Druglikeness	-1.7849
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.57143
Fragments	1
Non HAtoms	21
NonCHAtoms	5
Electronegative Atoms	5
Rotatable Bond	3
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	5
StereoCon

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