6-[(E)-2-(3-nitrophenyl)ethenyl]-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

Formula:C18H13N5O3S Mutagenic:none Tumorigenic:none Reproductive Effective:none 6-[(E)-2-(3-nitrophenyl)ethenyl]-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is a drug-like molecule.

MolName	6-[(E)-2-(3-nitrophenyl)ethenyl]-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
MolecularFormula	C18H13N5O3S
Smiles	[O-][N+](c1cccc(/C=C/c(s2)nn3c2nnc3COc2ccccc2)c1)=O
InChI	InChI=1S/C18H13N5O3S/c24-23(25)14-6-4-5-13(11-14)9-10-17-21-22-16(19-20-18(22)27-17)12-26-15-7-2-1-3-8-15/h1-11H,12H2
InChIK	UFJGHHRTOJQGRQ-UHFFFAOYSA-N
TotalMolweight	379.399
Molweight	379.399
MonoisotopicMass	379.07391
CLogP	1.8723
CLogS	-2.189
H Acceptors	8
TotalSurfaceArea	284.18
Relative PSA	0.35766
PolarSurfaceArea	126.37
Druglikeness	-2.0228
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.62963
Fragments	1
Non HAtoms	27
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	6
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	20
Sp3Atoms	3
Symmetricatoms	2
Aromatic Nitrogens	4
AcidicOxygens	1
StereoCon

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