(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one

Formula:C18H13NO7 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one is a drug-like molecule.

MolName	(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
MolecularFormula	C18H13NO7
Smiles	[O-][N+](c1c(/C=C/C(c(cc2)cc3c2OCCO3)=O)cc2OCOc2c1)=O
InChI	InChI=1S/C18H13NO7/c20-14(12-2-4-15-16(8-12)24-6-5-23-15)3-1-11-7-17-18(26-10-25-17)9-13(11)19(21)22/h1-4,7-9H,5-6,10H2
InChIK	MPNYVVFEONFXQH-UHFFFAOYSA-N
TotalMolweight	355.301
Molweight	355.301
MonoisotopicMass	355.069204
CLogP	2.4724
CLogS	-5.193
H Acceptors	8
TotalSurfaceArea	255.22
Relative PSA	0.32701
PolarSurfaceArea	99.81
Druglikeness	-12.08
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.53846
Fragments	1
Non HAtoms	26
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	4
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	8
AcidicOxygens	1
StereoCon

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1 - (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one | 2 - (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one

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