Geometry & MOs

Info

ID:	631
PubChem CID:	3110
Reduced:	SN3O4C13H16 (1)
Stoich.:	AB3C4D13E16 (1)
Weight, g/mol:	310.086152
ΔH_f, kcal/mol:	-74.02
Dipole, Da:	11.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.793319
Charge, e:	-1

Chem-info

IUPAC name:

[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate

Drug info:

PubChemData

Smile

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-]

DOS

IR

Vibrations