Geometry & MOs

Info

ID:	174709
PubChem CID:	75806484
Reduced:	SO2N3H5C6 (2)
Stoich.:	AB2C3D5E6 (2)
Weight, g/mol:	399.250849
ΔH_f, kcal/mol:	-59.63
Dipole, Da:	4.45
IP(EA), eV:	-9.39(-1.55)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[2-(4-methylpiperazin-4-ium-1-yl)-2-phenylethyl]-N'-(1,3,5-trimethylpyrazol-4-yl)oxamide

Drug info:

PubChemData

Smile

C1=C(C2C(=NC1=O)C(=C(S2)SCC(=O)NC3=NC=NN3)C(=O)N)O

DOS

IR

Vibrations