Geometry & MOs

Info

ID:	228108
PubChem CID:	87563464
Reduced:	S3N4O10C12H27 (1)
Stoich.:	A3B4C10D12E27 (1)
Weight, g/mol:	313.119319
ΔH_f, kcal/mol:	-409.81
Dipole, Da:	8.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754710
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-chloro-6-[4-(2-methoxyethyl)piperazin-1-yl]pyridine-4-carboxylate

Drug info:

PubChemData

Smile

CC(N1CC[N+](CC1)(C(C)S(=O)(=O)O)C(CS(=O)(=O)O)(N)NC(=O)C)S(=O)(=O)O

DOS

IR

Vibrations