Geometry & MOs

Info

ID:	133959
PubChem CID:	51620684
Reduced:	O2N4C23H29 (1)
Stoich.:	A2B4C23D29 (1)
Weight, g/mol:	444.126099
ΔH_f, kcal/mol:	28.86
Dipole, Da:	14.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.317638
Charge, e:	1

Chem-info

IUPAC name:

5-[(R)-(4-chlorophenyl)-(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

C[NH+]1CCN(CC1)CC(=O)N2[C@@H](CC(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)OC

DOS

IR

Vibrations