(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoic acid

Formula:C11H6NO4Br Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoic acid is a drug-like molecule.

MolName	(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoic acid
MolecularFormula	C11H6NO4Br
Smiles	N#C/C(/C(O)=O)=C\c(cc1OCOc1c1)c1Br
InChI	InChI=1S/C11H6BrNO4/c12-8-3-10-9(16-5-17-10)2-6(8)1-7(4-13)11(14)15/h1-3H,5H2,(H,14,15)
InChIK	PMDOWSMYJGTFDU-UHFFFAOYSA-N
TotalMolweight	296.076
Molweight	296.076
MonoisotopicMass	294.94802
CLogP	2.1625
CLogS	-3.816
H Acceptors	5
H Donors	1
TotalSurfaceArea	182.67
Relative PSA	0.32682
PolarSurfaceArea	79.55
Druglikeness	-5.6735
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.52941
Fragments	1
Non HAtoms	17
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	2
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	4
AcidicOxygens	1
StereoCon

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