Geometry & MOs

Info

ID:	66762
PubChem CID:	46505218
Reduced:	BrN2O3C20H23 (1)
Stoich.:	AB2C3D20E23 (1)
Weight, g/mol:	516.069275
ΔH_f, kcal/mol:	-74.99
Dipole, Da:	2.67
IP(EA), eV:	-9.18(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6Z)-6-[[3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

CCCC(C(=O)NNC(=O)C1=CC=C(C=C1)CC)OC2=CC=C(C=C2)Br

DOS

IR

Vibrations