Geometry & MOs

Info

ID:	66829
PubChem CID:	46505340
Reduced:	S2N4O5C19H20 (1)
Stoich.:	A2B4C5D19E20 (1)
Weight, g/mol:	376.066383
ΔH_f, kcal/mol:	-87.12
Dipole, Da:	9.15
IP(EA), eV:	-9.31(-1.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-6-[(E)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-(2-methylpropylsulfanyl)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

CC(C)CSC1=NSC2=NC(=O)/C(=C\C3=CC(=C(C=C3)OCC(=O)O)OC)/C(=N)N21

DOS

IR

Vibrations