Geometry & MOs

Info

ID:	325988
PubChem CID:	126685917
Reduced:	S2N5O5H21C22 (1)
Stoich.:	A2B5C5D21E22 (1)
Weight, g/mol:	297.03381
ΔH_f, kcal/mol:	-71.08
Dipole, Da:	11.42
IP(EA), eV:	-9.38(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-iodo-N-[(4-methylpiperazin-1-yl)methyl]acetamide

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)OC)C4=CC=CC=C4C#N)CS(=O)(=O)OC

DOS

IR

Vibrations