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

Formula:C18H14NO5Br Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-nitrophenyl)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-(3-nitrophenyl)prop-2-en-1-one
MolecularFormula	C18H14NO5Br
Smiles	[O-][N+](c1cccc(/C=C/C(c(cc2OCCCOc2c2)c2Br)=O)c1)=O
InChI	InChI=1S/C18H14BrNO5/c19-15-11-18-17(24-7-2-8-25-18)10-14(15)16(21)6-5-12-3-1-4-13(9-12)20(22)23/h1,3-6,9-11H,2,7-8H2
InChIK	CMKYDJPPEIKLAX-UHFFFAOYSA-N
TotalMolweight	404.215
Molweight	404.215
MonoisotopicMass	403.005535
CLogP	3.4282
CLogS	-5.586
H Acceptors	6
TotalSurfaceArea	267.35
Relative PSA	0.23737
PolarSurfaceArea	81.35
Druglikeness	-7.1999
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.56
Fragments	1
Non HAtoms	25
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	6
AcidicOxygens	1
StereoCon

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