Geometry & MOs

Info

ID:	133961
PubChem CID:	51620829
Reduced:	ClSO2N5H24C26 (1)
Stoich.:	ABC2D5E24F26 (1)
Weight, g/mol:	488.07558
ΔH_f, kcal/mol:	86.55
Dipole, Da:	3.48
IP(EA), eV:	-8.88(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

5-[(S)-(3-bromophenyl)-(4-ethylpiperazin-4-ium-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

Drug info:

PubChemData

Smile

C1CN(CCN1CC2=CC=CC=C2)[C@H](C3=CC=C(C=C3)Cl)C4=C(N5C(=NC(=N5)C6=CC=CO6)S4)O

DOS

IR

Vibrations