Geometry & MOs

Info

ID:	174311
PubChem CID:	75749237
Reduced:	OSN4C13H16 (1)
Stoich.:	ABC4D13E16 (1)
Weight, g/mol:	461.08244
ΔH_f, kcal/mol:	45.03
Dipole, Da:	4.31
IP(EA), eV:	-8.41(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

3-[5-bromo-3-[carboxylato-[4-(2-cyanoethyl)piperazin-1-ium-1-yl]methyl]indol-1-yl]propanoate

Drug info:

PubChemData

Smile

CC1=NNC(=S)N1N=CC2=CC=CC=C2OC(C)C

DOS

IR

Vibrations