6-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

Formula:C13H8N3O6Br Mutagenic:none Tumorigenic:none Reproductive Effective:none 6-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is a drug-like molecule.

MolName	6-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
MolecularFormula	C13H8N3O6Br
Smiles	[O-][N+](C(C(N1)=O)=C(/C=C/c(cc2OCOc2c2)c2Br)NC1=O)=O
InChI	InChI=1S/C13H8BrN3O6/c14-7-4-10-9(22-5-23-10)3-6(7)1-2-8-11(17(20)21)12(18)16-13(19)15-8/h1-4H,5H2,(H2,15,16,18,19)
InChIK	IFIXJLPIKPSZFQ-UHFFFAOYSA-N
TotalMolweight	382.126
Molweight	382.126
MonoisotopicMass	380.959648
CLogP	1.1326
CLogS	-4.951
H Acceptors	9
H Donors	2
TotalSurfaceArea	230.16
Relative PSA	0.43196
PolarSurfaceArea	122.48
Druglikeness	-4.6652
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.47826
Fragments	1
Non HAtoms	23
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	3
Rings Closures	3
Small Rings	3
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	4
Amides	2
AcidicOxygens	1
StereoCon

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