Geometry & MOs

Info

ID:	165718
PubChem CID:	74586528
Reduced:	N2O5C20H27 (1)
Stoich.:	A2B5C20D27 (1)
Weight, g/mol:	426.205576
ΔH_f, kcal/mol:	-176.45
Dipole, Da:	7.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754927
Charge, e:	0

Chem-info

IUPAC name:

2-(2-phenyl-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-ium-1-yl]acetate

Drug info:

PubChemData

Smile

CC1=CC(=O)OC2=C1C=CC(=C2C)OCC(C[NH+]3CCC(CC3)C(=O)N)O

DOS

IR

Vibrations