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

Formula:C18H16NO3Br Mutagenic:low Tumorigenic:low Reproductive Effective:none (E)-3-(4-aminophenyl)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one is a drug-like molecule.

MolName	(E)-3-(4-aminophenyl)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one
MolecularFormula	C18H16NO3Br
Smiles	Nc1ccc(/C=C/C(c(cc2OCCCOc2c2)c2Br)=O)cc1
InChI	InChI=1S/C18H16BrNO3/c19-15-11-18-17(22-8-1-9-23-18)10-14(15)16(21)7-4-12-2-5-13(20)6-3-12/h2-7,10-11H,1,8-9,20H2
InChIK	PIANCCMWULSMRP-UHFFFAOYSA-N
TotalMolweight	374.233
Molweight	374.233
MonoisotopicMass	373.031355
CLogP	3.6725
CLogS	-5.202
H Acceptors	4
H Donors	1
TotalSurfaceArea	252.2
Relative PSA	0.19155
PolarSurfaceArea	61.55
Druglikeness	-1.9663
Mutagenic	low
Tumorigenic	low
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.6087
Fragments	1
Non HAtoms	23
NonCHAtoms	5
Electronegative Atoms	5
Rotatable Bond	3
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	5
Symmetricatoms	2
Amines	1
Aromatic Amines	1
StereoCon

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