Geometry & MOs

Info

ID:	66769
PubChem CID:	46505232
Reduced:	S2O3N5H9C13 (1)
Stoich.:	A2B3C5D9E13 (1)
Weight, g/mol:	360.035083
ΔH_f, kcal/mol:	82.19
Dipole, Da:	8.4
IP(EA), eV:	-9.09(-1.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(Z)-(5-imino-3-methylsulfanyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] acetate

Drug info:

PubChemData

Smile

CSC1=NSC2=NC(=O)/C(=C\C3=CC=C(C=C3)[N+](=O)[O-])/C(=N)N21

DOS

IR

Vibrations