Geometry & MOs

Info

ID:	147113
PubChem CID:	53786766
Reduced:	O2N8C27H28 (1)
Stoich.:	A2B8C27D28 (1)
Weight, g/mol:	544.170179
ΔH_f, kcal/mol:	76.27
Dipole, Da:	3.28
IP(EA), eV:	-8.44(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-2-propylpyrazol-3-yl] benzenesulfonate

Drug info:

PubChemData

Smile

CCCCC1=CN(C(=O)N1CC2=NC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C5=C(C=CN5C)C(=O)C

DOS

IR

Vibrations