Geometry & MOs

Info

ID:	409795
PubChem CID:	135082580
Reduced:	BO5C27H35 (1)
Stoich.:	AB5C27D35 (1)
Weight, g/mol:	475.99426
ΔH_f, kcal/mol:	-160.74
Dipole, Da:	3.97
IP(EA), eV:	-8.63(-0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3Z)-7-(3-bromophenyl)-3-[(2Z)-2-(3-oxonaphthalen-2-ylidene)ethylidene]-2H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

Drug info:

PubChemData

Smile

B1(O[C@@H]2CC3CC([C@@]2(O1)C)C3(C)C)[C@H](COCC4=CC=C(C=C4)OC)OCC5=CC=CC=C5

DOS

IR

Vibrations