Geometry & MOs

Info

ID:	135635
PubChem CID:	51907378
Reduced:	FON4C19H28 (1)
Stoich.:	ABC4D19E28 (1)
Weight, g/mol:	424.260017
ΔH_f, kcal/mol:	-16.01
Dipole, Da:	2.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752234
Charge, e:	1

Chem-info

IUPAC name:

2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methyl-1H-indol-2-yl)methyl]piperazin-4-ium-2-yl]ethanol

Drug info:

PubChemData

Smile

CC1=CC(=NN1C2=C(C=C(C=C2)F)CN3CC[NH+]([C@@H](C3)CCO)C)C

DOS

IR

Vibrations