Geometry & MOs

Info

ID:	174196
PubChem CID:	75739006
Reduced:	NO4C24H30 (1)
Stoich.:	AB4C24D30 (1)
Weight, g/mol:	468.243322
ΔH_f, kcal/mol:	-119.58
Dipole, Da:	2.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754097
Charge, e:	1

Chem-info

IUPAC name:

1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

Drug info:

PubChemData

Smile

CC1CC2=C(O1)C=CC(=C2)C(C[NH+]3CCC4(CC3)CC(C5=CC=CC=C5O4)O)O

DOS

IR

Vibrations