Geometry & MOs

Info

ID:	141457
PubChem CID:	52879222
Reduced:	ClO2S2N4C16H16 (1)
Stoich.:	AB2C2D4E16F16 (1)
Weight, g/mol:	333.229051
ΔH_f, kcal/mol:	42.29
Dipole, Da:	2.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.202658
Charge, e:	1

Chem-info

IUPAC name:

N-cyclopropyl-2-[4-[(4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]piperazin-1-yl]acetamide

Drug info:

PubChemData

Smile

C[C@H](CC1=NC(=CS1)C2=CC=C(C=C2)[N-]S(=O)(=O)C)N3C=C(C=N3)Cl

DOS

IR

Vibrations