Geometry & MOs

Info

ID:	68066
PubChem CID:	46507694
Reduced:	BrNOSH6C9 (1)
Stoich.:	ABCDE6F9 (1)
Weight, g/mol:	480.146741
ΔH_f, kcal/mol:	21.27
Dipole, Da:	4.84
IP(EA), eV:	-8.75(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-anilino-5-methyl-3-(4-methylphenyl)sulfonyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]ethyl acetate

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2=CNC(=S)O2)Br

DOS

IR

Vibrations