Geometry & MOs

Info

ID:	162149
PubChem CID:	57393771
Reduced:	O2N5C16H17 (1)
Stoich.:	A2B5C16D17 (1)
Weight, g/mol:	375.01533
ΔH_f, kcal/mol:	24.2
Dipole, Da:	2.65
IP(EA), eV:	-8.21(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-bromo-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)OC3=C2N=C(N=C3N4C[C@@H]5C[C@H]4CN5)N

DOS

IR

Vibrations