Geometry & MOs

Info

ID:	175993
PubChem CID:	75978987
Reduced:	BrSN2O3C16H21 (1)
Stoich.:	ABC2D3E16F21 (1)
Weight, g/mol:	428.232947
ΔH_f, kcal/mol:	-115.24
Dipole, Da:	4.85
IP(EA), eV:	-9.11(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-(3-chlorophenyl)-N-[3-(4-ethylpiperazin-1-ium-1-yl)-2-methylpropyl]-6-methylpyrazolo[3,4-d]pyrimidin-4-amine

Drug info:

PubChemData

Smile

C1CCN(CC1)C2CS(=O)(=O)CC2NC(=O)C3=CC=CC=C3Br

DOS

IR

Vibrations