Geometry & MOs

Info

ID:	161203
PubChem CID:	57391031
Reduced:	BrClON3C20H21 (1)
Stoich.:	ABCD3E20F21 (1)
Weight, g/mol:	315.088688
ΔH_f, kcal/mol:	-5.59
Dipole, Da:	7.33
IP(EA), eV:	-8.97(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-chloro-4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine

Drug info:

PubChemData

Smile

CN1C2CCC1[C@H]([C@H](C2)C3=CC=C(C=C3)Cl)C(=O)NC4=CC(=NC=C4)Br

DOS

IR

Vibrations