Geometry & MOs

Info

ID:	324819
PubChem CID:	126678405
Reduced:	BrINC7H7 (1)
Stoich.:	ABCD7E7 (1)
Weight, g/mol:	314.185509
ΔH_f, kcal/mol:	36.37
Dipole, Da:	3.71
IP(EA), eV:	-8.55(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3R)-3-(4-amino-3-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CNC1=C(C=C(C=C1)I)Br

DOS

IR

Vibrations