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

Formula:C16H11NO6 Mutagenic:none Tumorigenic:none Reproductive Effective:high 1,3-benzodioxol-5-yl (E)-3-(3-nitrophenyl)prop-2-enoate is a drug-like molecule.

MolName	1,3-benzodioxol-5-yl (E)-3-(3-nitrophenyl)prop-2-enoate
MolecularFormula	C16H11NO6
Smiles	[O-][N+](c1cc(/C=C/C(Oc(cc2)cc3c2OCO3)=O)ccc1)=O
InChI	InChI=1S/C16H11NO6/c18-16(7-4-11-2-1-3-12(8-11)17(19)20)23-13-5-6-14-15(9-13)22-10-21-14/h1-9H,10H2
InChIK	MPEZKGUEFOVAFU-UHFFFAOYSA-N
TotalMolweight	313.264
Molweight	313.264
MonoisotopicMass	313.058639
CLogP	2.6091
CLogS	-4.627
H Acceptors	7
TotalSurfaceArea	231.2
Relative PSA	0.31773
PolarSurfaceArea	90.58
Druglikeness	-8.2863
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.6087
Fragments	1
Non HAtoms	23
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	5
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	5
AcidicOxygens	1
StereoCon

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