Geometry & MOs

Info

ID:	140732
PubChem CID:	52748535
Reduced:	SO2N3C19H26 (1)
Stoich.:	AB2C3D19E26 (1)
Weight, g/mol:	311.190558
ΔH_f, kcal/mol:	-10.99
Dipole, Da:	5.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.068854
Charge, e:	1

Chem-info

IUPAC name:

N-butyl-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

CC1=CSC(=N1)N2CCC[NH+](CC2)CC3=C(C=CC(=C3)C(=O)C)OC

DOS

IR

Vibrations