Geometry & MOs

Info

ID:	187350
PubChem CID:	77562627
Reduced:	NSO4C14H19 (1)
Stoich.:	ABC4D14E19 (1)
Weight, g/mol:	534.264234
ΔH_f, kcal/mol:	-161.56
Dipole, Da:	1.6
IP(EA), eV:	-8.42(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-tert-butyl-4-[[4-[[6-(3-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylate

Drug info:

PubChemData

Smile

C1CN(C2=CC=CC=C21)C3C(C(C(C(S3)CO)O)O)O

DOS

IR

Vibrations