4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]benzonitrile

Formula:C13H8N4O4 Mutagenic:none Tumorigenic:none Reproductive Effective:none 4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]benzonitrile is a drug-like molecule.

MolName	4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]benzonitrile
MolecularFormula	C13H8N4O4
Smiles	N#Cc1ccc(/C=C/C(NC(NC2=O)=O)=C2[N+]([O-])=O)cc1
InChI	InChI=1S/C13H8N4O4/c14-7-9-3-1-8(2-4-9)5-6-10-11(17(20)21)12(18)16-13(19)15-10/h1-6H,(H2,15,16,18,19)
InChIK	LXTQMGBYAFHPFA-UHFFFAOYSA-N
TotalMolweight	284.231
Molweight	284.231
MonoisotopicMass	284.054556
CLogP	0.1316
CLogS	-4.179
H Acceptors	8
H Donors	2
TotalSurfaceArea	212.98
Relative PSA	0.43657
PolarSurfaceArea	127.81
Druglikeness	-7.1627
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.57143
Fragments	1
Non HAtoms	21
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	3
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	1
Symmetricatoms	2
Amides	2
AcidicOxygens	1
StereoCon

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