Geometry & MOs

Info

ID:	229203
PubChem CID:	87567170
Reduced:	NSO4C16H24 (1)
Stoich.:	ABC4D16E24 (1)
Weight, g/mol:	477.184604
ΔH_f, kcal/mol:	-141.3
Dipole, Da:	4.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759143
Charge, e:	0

Chem-info

IUPAC name:

N-[(6-acetylpyridin-3-yl)amino]-N-[[5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]methyl]formamide

Drug info:

PubChemData

Smile

CCCC[N+]1(CCCC(=O)C1)OS(=O)(=O)C2=CC=C(C=C2)C

DOS

IR

Vibrations