Geometry & MOs

Info

ID:	174312
PubChem CID:	75750015
Reduced:	BrN4O4C20H22 (1)
Stoich.:	AB4C4D20E22 (1)
Weight, g/mol:	461.183638
ΔH_f, kcal/mol:	-82.59
Dipole, Da:	7.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.121677
Charge, e:	-1

Chem-info

IUPAC name:

2-[1-(carboxylatomethyl)-6-fluoroindol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-ium-1-yl]acetate

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1C(C2=CN(C3=C2C=C(C=C3)Br)CCC(=O)[O-])C(=O)[O-])CCC#N

DOS

IR

Vibrations