5-nitro-6-[(E)-2-nitroethenyl]-1,3-benzodioxole

Formula:C9H6N2O6 Mutagenic:none Tumorigenic:none Reproductive Effective:none 5-nitro-6-[(E)-2-nitroethenyl]-1,3-benzodioxole is a drug-like molecule.

MolName	5-nitro-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
MolecularFormula	C9H6N2O6
Smiles	[O-][N+](/C=C/c(cc1OCOc1c1)c1[N+]([O-])=O)=O
InChI	InChI=1S/C9H6N2O6/c12-10(13)2-1-6-3-8-9(17-5-16-8)4-7(6)11(14)15/h1-4H,5H2
InChIK	WWYLHVBUDLOVIP-UHFFFAOYSA-N
TotalMolweight	238.155
Molweight	238.155
MonoisotopicMass	238.022588
CLogP	-0.0404
CLogS	-3.797
H Acceptors	8
TotalSurfaceArea	167.36
Relative PSA	0.48303
PolarSurfaceArea	110.1
Druglikeness	-6.9543
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.52941
Fragments	1
Non HAtoms	17
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	3
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	5
AcidicOxygens	2
StereoCon

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