6-nitro-5-[(E)-2-(2-nitrophenyl)ethenyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Formula:C13H8N6O5 Mutagenic:none Tumorigenic:none Reproductive Effective:none 6-nitro-5-[(E)-2-(2-nitrophenyl)ethenyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is not a drug-like molecule.

MolName	6-nitro-5-[(E)-2-(2-nitrophenyl)ethenyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
MolecularFormula	C13H8N6O5
Smiles	[O-][N+](c1c(/C=C/C(N=C2N=CNN2C2=O)=C2[N+]([O-])=O)cccc1)=O
InChI	InChI=1S/C13H8N6O5/c20-12-11(19(23)24)9(16-13-14-7-15-17(12)13)6-5-8-3-1-2-4-10(8)18(21)22/h1-7H,(H,14,15,16)
InChIK	FTCBJALOJFACNR-UHFFFAOYSA-N
TotalMolweight	328.244
Molweight	328.244
MonoisotopicMass	328.055619
CLogP	-2.0979
CLogS	-4.522
H Acceptors	11
H Donors	1
TotalSurfaceArea	230.26
Relative PSA	0.48602
PolarSurfaceArea	148.7
Druglikeness	-1.3028
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.45833
Fragments	1
Non HAtoms	24
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	2
BasicNitrogens	2
AcidicOxygens	2
StereoCon

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