2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

Formula:C13H9N3O6 Mutagenic:none Tumorigenic:none Reproductive Effective:high 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is a drug-like molecule.

MolName	2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
MolecularFormula	C13H9N3O6
Smiles	[O-][N+](C(C(NC(/C=C/c(cc1)cc2c1OCO2)=N1)=O)=C1O)=O
InChI	InChI=1S/C13H9N3O6/c17-12-11(16(19)20)13(18)15-10(14-12)4-2-7-1-3-8-9(5-7)22-6-21-8/h1-5H,6H2,(H2,14,15,17,18)
InChIK	KDPJBIBWVYRTBO-UHFFFAOYSA-N
TotalMolweight	303.229
Molweight	303.229
MonoisotopicMass	303.049137
CLogP	0.0309
CLogS	-4.729
H Acceptors	9
H Donors	2
TotalSurfaceArea	211.64
Relative PSA	0.47028
PolarSurfaceArea	125.97
Druglikeness	-2.5681
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	polar activated DB
Shape Index	0.59091
Fragments	1
Non HAtoms	22
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	3
Rings Closures	3
Small Rings	3
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	5
Amides	1
BasicNitrogens	1
AcidicOxygens	1
StereoCon

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