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

Formula:C18H15NO6 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one is a drug-like molecule.

MolName	(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one
MolecularFormula	C18H15NO6
Smiles	[O-][N+](c(cc1)cc(C(/C=C/c(cc2)cc3c2OCCCO3)=O)c1O)=O
InChI	InChI=1S/C18H15NO6/c20-15(14-11-13(19(22)23)4-6-16(14)21)5-2-12-3-7-17-18(10-12)25-9-1-8-24-17/h2-7,10-11,21H,1,8-9H2
InChIK	SOHOUCQTTMZWJA-UHFFFAOYSA-N
TotalMolweight	341.318
Molweight	341.318
MonoisotopicMass	341.089939
CLogP	2.3573
CLogS	-4.456
H Acceptors	7
H Donors	1
TotalSurfaceArea	255.07
Relative PSA	0.30015
PolarSurfaceArea	101.58
Druglikeness	-5.3404
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	7
AcidicOxygens	1
StereoCon

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