Geometry & MOs

Info

ID:	160401
PubChem CID:	57309749
Reduced:	ClSO4C11H11 (1)
Stoich.:	ABC4D11E11 (1)
Weight, g/mol:	520.198966
ΔH_f, kcal/mol:	-164.32
Dipole, Da:	2.57
IP(EA), eV:	-9.19(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1R)-1-(4-chlorophenyl)-1-hydroxybutan-2-yl]-4-[6-[4-(3-hydroxyphenyl)piperazin-1-yl]pyridin-3-yl]-1,2,4-triazol-3-one

Drug info:

PubChemData

Smile

C1=CC(=CC=C1SC(CC(=O)O)COC=O)Cl

DOS

IR

Vibrations