Geometry & MOs

Info

ID:	84654
PubChem CID:	49869124
Reduced:	NF2O3C36H54 (1)
Stoich.:	AB2C3D36E54 (1)
Weight, g/mol:	346.030666
ΔH_f, kcal/mol:	-244.59
Dipole, Da:	2.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.191489
Charge, e:	0

Chem-info

IUPAC name:

8-(1,3-benzothiazol-2-yl)-3-(methylsulfinylmethyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one

Drug info:

PubChemData

Smile

CCCCCCCCCCCC1=[N+](CCC2=C1C=CC(=C2OCCCCCCCCO)OC)CC3=CC(=C(C=C3)F)F

DOS

IR

Vibrations