Geometry & MOs

Info

ID:	322729
PubChem CID:	126670919
Reduced:	O2N5C21H21 (1)
Stoich.:	A2B5C21D21 (1)
Weight, g/mol:	425.92623
ΔH_f, kcal/mol:	16.63
Dipole, Da:	4.47
IP(EA), eV:	-8.89(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(1S)-1-(4-bromophenyl)ethyl]piperazin-1-yl] thiohypoiodite

Drug info:

PubChemData

Smile

CC1CC=NN1C(=O)CN2C=C(C3=C2C=CC(=C3)C4=CN=C(N=C4)C)C(=O)C

DOS

IR

Vibrations