[2-(2-bromophenyl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate

Formula:C19H12NO5Br Mutagenic:none Tumorigenic:none Reproductive Effective:high [2-(2-bromophenyl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate is a drug-like molecule.

MolName	[2-(2-bromophenyl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
MolecularFormula	C19H12NO5Br
Smiles	N#C/C(/C(OCC(c(cccc1)c1Br)=O)=O)=C\c(cc1)cc2c1OCO2
InChI	InChI=1S/C19H12BrNO5/c20-15-4-2-1-3-14(15)16(22)10-24-19(23)13(9-21)7-12-5-6-17-18(8-12)26-11-25-17/h1-8H,10-11H2
InChIK	BHBCSYVQNARBJB-UHFFFAOYSA-N
TotalMolweight	414.21
Molweight	414.21
MonoisotopicMass	412.989885
CLogP	3.5503
CLogS	-5.56
H Acceptors	6
TotalSurfaceArea	277.59
Relative PSA	0.25087
PolarSurfaceArea	85.62
Druglikeness	-3.7845
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	high
Nasty Functions	twice activated DB
Shape Index	0.57692
Fragments	1
Non HAtoms	26
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	6
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	5
StereoCon

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