Geometry & MOs

Info

ID:	133962
PubChem CID:	51620830
Reduced:	BrSO2N5C21H23 (1)
Stoich.:	ABC2D5E21F23 (1)
Weight, g/mol:	488.07558
ΔH_f, kcal/mol:	66.31
Dipole, Da:	13.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755116
Charge, e:	1

Chem-info

IUPAC name:

5-[(R)-(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

CC[NH+]1CCN(CC1)[C@@H](C2=CC(=CC=C2)Br)C3=C(N4C(=NC(=N4)C5=CC=CO5)S3)O

DOS

IR

Vibrations