(E)-3-(1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one

Formula:C16H11NO5 Mutagenic:none Tumorigenic:none Reproductive Effective:high (E)-3-(1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one is a drug-like molecule.

MolName	(E)-3-(1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one
MolecularFormula	C16H11NO5
Smiles	[O-][N+](c(cccc1)c1C(/C=C/c(cc1)cc2c1OCO2)=O)=O
InChI	InChI=1S/C16H11NO5/c18-14(12-3-1-2-4-13(12)17(19)20)7-5-11-6-8-15-16(9-11)22-10-21-15/h1-9H,10H2
InChIK	JBPHVKCHXMKECM-UHFFFAOYSA-N
TotalMolweight	297.265
Molweight	297.265
MonoisotopicMass	297.063724
CLogP	2.4936
CLogS	-5.011
H Acceptors	6
TotalSurfaceArea	221.2
Relative PSA	0.28689
PolarSurfaceArea	81.35
Druglikeness	-5.0377
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.54545
Fragments	1
Non HAtoms	22
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	4
AcidicOxygens	1
StereoCon

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