Geometry & MOs

Info

ID:	135931
PubChem CID:	51957056
Reduced:	N2S2O5H17C19 (1)
Stoich.:	A2B2C5D17E19 (1)
Weight, g/mol:	442.134462
ΔH_f, kcal/mol:	-98.22
Dipole, Da:	7.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.090416
Charge, e:	0

Chem-info

IUPAC name:

4-N,4-N-diethyl-1-N-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]benzene-1,4-disulfonamide

Drug info:

PubChemData

Smile

CS(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)[N-]C2=CC=C(C=C2)CN3C=CC=CC3=O

DOS

IR

Vibrations