Geometry & MOs

Info

ID:	231389
PubChem CID:	87573606
Reduced:	O4N5F6C12H17 (1)
Stoich.:	A4B5C6D12E17 (1)
Weight, g/mol:	506.08481
ΔH_f, kcal/mol:	-455.23
Dipole, Da:	3.46
IP(EA), eV:	-9.34(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-sulfamoylpiperazine-1-carboximidamide

Drug info:

PubChemData

Smile

CC(C)(CN)C1=CN=C(N=C1N)N.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations