(Z)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile

Formula:C16H9N2O4Br Mutagenic:none Tumorigenic:none Reproductive Effective:high (Z)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile is a drug-like molecule.

MolName	(Z)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile
MolecularFormula	C16H9N2O4Br
Smiles	N#C/C(/c1cc([N+]([O-])=O)ccc1)=C\c(cc1OCOc1c1)c1Br
InChI	InChI=1S/C16H9BrN2O4/c17-14-7-16-15(22-9-23-16)6-11(14)4-12(8-18)10-2-1-3-13(5-10)19(20)21/h1-7H,9H2
InChIK	NRTFOYUVAWVPJR-UHFFFAOYSA-N
TotalMolweight	373.161
Molweight	373.161
MonoisotopicMass	371.974569
CLogP	3.2476
CLogS	-5.634
H Acceptors	6
TotalSurfaceArea	242
Relative PSA	0.26438
PolarSurfaceArea	88.07
Druglikeness	-11.96
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.52174
Fragments	1
Non HAtoms	23
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	3
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	4
AcidicOxygens	1
StereoCon

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