Geometry & MOs

Info

ID:	70905
PubChem CID:	48414026
Reduced:	SO3N4C21H30 (1)
Stoich.:	AB3C4D21E30 (1)
Weight, g/mol:	399.125277
ΔH_f, kcal/mol:	-108.01
Dipole, Da:	5.58
IP(EA), eV:	-8.93(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1C)S(=O)(=O)N2CCC(CC2)C(=O)NCC3=C(NN=C3)C)C)C

DOS

IR

Vibrations