[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

Formula:C20H16N2O8 Mutagenic:none Tumorigenic:none Reproductive Effective:none [2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is a drug-like molecule.

MolName	[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
MolecularFormula	C20H16N2O8
Smiles	[O-][N+](c1ccc(/C=C/C(OCC(NC(C2Oc(cccc3)c3OC2)=O)=O)=O)cc1)=O
InChI	InChI=1S/C20H16N2O8/c23-18(21-20(25)17-11-28-15-3-1-2-4-16(15)30-17)12-29-19(24)10-7-13-5-8-14(9-6-13)22(26)27/h1-10,17H,11-12H2,(H,21,23,25)/t17-/m0/s1
InChIK	PNPPECQNVVTFDQ-KRWDZBQOSA-N
TotalMolweight	412.353
Molweight	412.353
MonoisotopicMass	412.090668
CLogP	1.1065
CLogS	-3.828
H Acceptors	10
H Donors	1
TotalSurfaceArea	304.42
Relative PSA	0.36463
PolarSurfaceArea	136.75
Druglikeness	-2.9757
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.66667
Fragments	1
Non HAtoms	30
NonCHAtoms	10
Electronegative Atoms	10
StereoCenters	1
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	7
Symmetricatoms	2
Amides	1
AcidicOxygens	1
StereoCon	racemate

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1 - [2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate | 2 - [2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

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