(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylprop-2-en-1-one

Formula:C18H16O3 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylprop-2-en-1-one is a drug-like molecule.

MolName	(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylprop-2-en-1-one
MolecularFormula	C18H16O3
Smiles	O=C(/C=C/c1ccccc1)c(cc1)cc2c1OCCCO2
InChI	InChI=1S/C18H16O3/c19-16(9-7-14-5-2-1-3-6-14)15-8-10-17-18(13-15)21-12-4-11-20-17/h1-3,5-10,13H,4,11-12H2
InChIK	OLJNFPBUBSDEIS-UHFFFAOYSA-N
TotalMolweight	280.322
Molweight	280.322
MonoisotopicMass	280.109945
CLogP	3.6246
CLogS	-4.292
H Acceptors	3
TotalSurfaceArea	225.05
Relative PSA	0.14681
PolarSurfaceArea	35.53
Druglikeness	-0.39359
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.61905
Fragments	1
Non HAtoms	21
NonCHAtoms	3
Electronegative Atoms	3
Rotatable Bond	3
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	5
Symmetricatoms	2
StereoCon

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